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1-[(1,1-Dimethylethoxy)carbonyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-histidine |
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ID: API-31177 CAS:81379-52-4 Supplier:APIchem SMILES:[C@@H](Cc1ncn(c1)C(=O)OC(C)(C)C)(NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O ChemMol.com FORMULA: C26H27N3O6
MASS: 477.5091
EXACT MASS: 477.1899856
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 O 5 O 6
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C 1 0.0000
C 2 0.7417 0.0000
N 3 0.7428 1.2853 0.0000
C 4 0.7428 1.2853 1.2872 0.0000
O 5 1.2873 1.4857 1.9662 0.7428 0.0000
O 6 1.2852 1.9627 1.4856 0.7416 1.2852 0.0000
C 7 1.2874 0.7464 1.9667 1.4833 1.2832 2.2249
N 8 1.9864 1.3237 2.6080 2.2218 1.9332 2.9630
C 9 2.4694 1.9185 3.1618 2.5037 2.0066 3.2148
N 10 2.2717 1.9215 3.0105 2.0928 1.4609 2.7382
C 11 1.5477 1.3227 2.2903 1.3580 0.8067 2.0346
C 12 1.2852 1.9627 0.7417 1.4856 2.2284 1.2872
O 13 1.9570 2.5646 1.2793 2.2203 2.9631 1.9578
O 14 1.4851 2.2268 1.2895 1.2841 1.9618 0.7391
C 15 2.2306 2.9723 1.9713 1.9648 2.5704 1.2852
C 16 2.6786 3.4027 2.5770 2.2269 2.6739 1.4853
C 17 3.7803 4.4737 3.7596 3.2215 3.4916 2.5110
C 18 4.5252 5.2207 4.4821 3.9676 4.2175 3.2580
C 19 4.9011 5.6234 4.7522 4.4171 4.7545 3.6824
C 20 4.6215 5.3600 4.3706 4.2308 4.6705 3.4899
C 21 3.8965 4.6370 3.6272 3.5417 4.0282 2.8062
C 22 3.4179 4.1453 3.2718 2.9685 3.3832 2.2273
C 23 2.6543 3.3169 2.7582 2.0446 2.2968 1.3691
C 24 2.2256 2.8033 2.5168 1.5231 1.6111 1.0318
C 25 2.6971 3.1544 3.1150 1.9550 1.7462 1.6720
C 26 3.4204 3.8983 3.7894 2.6820 2.4878 2.3120
C 27 3.7064 4.2747 3.9476 3.0016 2.9700 2.4748
C 28 3.3854 4.0294 3.5009 2.7468 2.8994 2.1024
C 29 2.8618 2.6160 3.6036 2.5287 1.8042 3.0643
O 30 2.9199 2.8607 3.6334 2.4177 1.6812 2.7995
O 31 3.5383 3.2058 4.2806 3.2574 2.5423 3.8082
C 32 4.1515 3.8863 4.8926 3.7837 3.0447 4.2541
C 33 4.8204 4.4958 5.5632 4.4944 3.7608 4.9873
C 34 4.1949 4.0577 4.9182 3.7136 2.9759 4.0709
C 35 4.7925 4.5787 5.5275 4.3634 3.6208 4.7636
C 7 N 8 C 9 N 10 C 11 C 12
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C 7 0.0000
N 8 0.7410 0.0000
C 9 1.1952 0.7391 0.0000
N 10 1.1973 1.1987 0.7393 0.0000
C 11 0.7399 1.2020 1.2008 0.7453 0.0000
C 12 2.5726 3.2627 3.7502 3.4902 2.7461 0.0000
O 13 3.2310 3.8868 4.4223 4.2041 3.4630 0.7347
O 14 2.6758 3.4112 3.7720 3.3746 2.6421 0.7483
C 15 3.4034 4.1422 4.4685 4.0212 3.3076 1.2951
C 16 3.7102 4.4477 4.6660 4.1264 3.4686 1.9717
C 17 4.6708 5.3871 5.4875 4.8613 4.2956 3.1719
C 18 5.4119 6.1242 6.2032 5.5606 5.0179 3.8679
C 19 5.8914 6.6197 6.7585 6.1461 5.5610 4.0782
C 20 5.7132 6.4525 6.6706 6.1100 5.4710 3.6580
C 21 5.0184 5.7593 6.0124 5.4827 4.8185 2.9133
C 22 4.4512 5.1874 5.3854 4.8219 4.1851 2.6179
C 23 3.4767 4.1900 4.2981 3.6894 3.1024 2.3024
C 24 2.8501 3.5373 3.5898 2.9600 2.4058 2.2536
C 25 3.0267 3.6347 3.5339 2.8326 2.4379 2.9457
C 26 3.7645 4.3545 4.2052 3.4842 3.1531 3.5372
C 27 4.2502 4.8908 4.8153 4.1133 3.7036 3.5634
C 28 4.1333 4.8259 4.8633 4.2088 3.6895 3.0217
C 29 1.9197 1.9225 1.3258 0.7458 1.3262 3.9978
O 30 2.2678 2.4710 1.9855 1.2862 1.5497 3.8978
O 31 2.4712 2.2716 1.5522 1.2873 1.9909 4.7134
C 32 3.1667 3.0129 2.2971 1.9695 2.6155 5.2649
C 33 3.7582 3.4957 2.7575 2.5788 3.2734 5.9684
C 34 3.3910 3.3905 2.7316 2.2312 2.7373 5.1933
C 35 3.8730 3.7502 3.0373 2.6780 3.2817 5.8487
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 1.2845 0.0000
C 15 1.4912 0.7456 0.0000
C 16 2.2319 1.2876 0.7407 0.0000
C 17 3.3946 2.4744 1.9182 1.2003 0.0000
C 18 4.0237 3.1930 2.5864 1.9062 0.7471 0.0000
C 19 4.1016 3.4777 2.7868 2.2225 1.2938 0.7437
C 20 3.5726 3.1469 2.4110 2.0088 1.4892 1.2850
C 21 2.8462 2.4154 1.6742 1.3566 1.2855 1.4829
C 22 2.7397 1.9914 1.3237 0.7447 0.7391 1.2841
C 23 2.7346 1.5543 1.3228 0.7418 1.1978 1.9353
C 24 2.8405 1.5574 1.6773 1.3566 1.9020 2.6137
C 25 3.5640 2.2798 2.4102 2.0041 2.2136 2.8286
C 26 4.0943 2.8234 2.7843 2.2160 2.0010 2.4674
C 27 4.0176 2.8170 2.5839 1.9020 1.3558 1.7417
C 28 3.3964 2.2776 1.9219 1.2030 0.7389 1.3576
C 29 4.7283 3.7637 4.3380 4.3199 4.8914 5.5459
O 30 4.6310 3.5336 4.0158 3.8847 4.3211 4.9400
O 31 5.4396 4.5038 5.0826 5.0557 5.5854 6.2199
C 32 5.9983 4.9769 5.4955 5.3776 5.7643 6.3460
C 33 6.6995 5.7054 6.2350 6.1214 6.4919 7.0600
C 34 5.9260 4.8090 5.2488 5.0384 5.2924 5.8273
C 35 6.5832 5.4989 5.9610 5.7656 6.0176 6.5419
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 0.7429 0.0000
C 21 1.2884 0.7448 0.0000
C 22 1.4880 1.2883 0.7424 0.0000
C 23 2.4610 2.4584 1.9318 1.1999 0.0000
C 24 3.1867 3.2020 2.6535 1.9342 0.7443 0.0000
C 25 3.4948 3.6493 3.1967 2.4550 1.2860 0.7416
C 26 3.1907 3.4902 3.1775 2.4535 1.4850 1.2879
C 27 2.4741 2.8294 2.6089 1.9311 1.2829 1.4816
C 28 2.0089 2.2179 1.9020 1.1992 0.7438 1.2890
C 29 6.1850 6.2381 5.6655 4.9640 3.7803 3.0362
O 30 5.6074 5.7223 5.1985 4.4744 3.2750 2.5451
O 31 6.8765 6.9563 6.3967 5.6888 4.4983 3.7560
C 32 7.0371 7.1921 6.6857 5.9572 4.7574 4.0341
C 33 7.7585 7.9277 7.4276 6.6978 5.4982 4.7769
C 34 6.5389 6.7535 6.2989 5.5596 4.3701 3.6818
C 35 7.2580 7.4819 7.0292 6.2900 5.1002 4.4090
C 25 C 26 C 27 C 28 C 29 O 30
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C 25 0.0000
C 26 0.7457 0.0000
C 27 1.2817 0.7362 0.0000
C 28 1.4860 1.2847 0.7411 0.0000
C 29 2.7259 3.2735 3.9651 4.1908 0.0000
O 30 2.1138 2.5898 3.3020 3.5992 0.7394 0.0000
O 31 3.3913 3.8757 4.5905 4.8722 0.7447 1.2886
C 32 3.5518 3.9131 4.6477 5.0314 1.2904 1.4932
C 33 4.2824 4.6114 5.3476 5.7566 1.9713 2.2372
C 34 3.1093 3.3641 4.0991 4.5536 1.4855 1.2960
C 35 3.8393 4.0753 4.8078 5.2787 1.9629 1.9657
O 31 C 32 C 33 C 34 C 35
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O 31 0.0000
C 32 0.7451 0.0000
C 33 1.2915 0.7439 0.0000
C 34 1.2837 0.7383 1.2825 0.0000
C 35 1.4855 0.7405 0.7493 0.7304 0.0000
ATOMIC CHARGES
C 1 0.2070615383
C 2 0.0807735277
N 3 -0.1584867053
C 4 0.3847171885
O 5 -0.2437345322
O 6 -0.2437345322
C 7 0.0807036361
N 8 -0.2277926279
C 9 0.1872910436
N 10 -0.2233567782
C 11 0.1022145887
C 12 0.4216107927
O 13 -0.2245502181
O 14 -0.4328167931
C 15 0.2187328298
C 16 0.0883906209
C 17 -0.0038379889
C 18 -0.0003110332
C 19 -0.0000197602
C 20 -0.0003110332
C 21 -0.0038379889
C 22 -0.0148013613
C 23 -0.0148013613
C 24 -0.0038379889
C 25 -0.0003110332
C 26 -0.0000197602
C 27 -0.0003110332
C 28 -0.0038379889
C 29 0.4222461879
O 30 -0.2226306472
O 31 -0.4396934123
C 32 0.1380453485
C 33 0.0437490918
C 34 0.0437490918
C 35 0.0437490918
BOND ANGLES
29 10 11 C2 Nar Car 125.592
10 11 7 Nar Car Car 107.445
11 10 29 Car Nar C2 125.592
10 29 30 Nar C2 O2 120.000
10 29 31 Nar C2 O3 119.475
5 4 6 O.co2 Cac O.co2 119.941
18 17 22 Car Car Car 119.532
17 22 16 Car Car C3 107.984
22 17 18 Car Car Car 119.532
17 18 19 Car Car Car 120.416
14 12 13 O3 C2 O2 120.032
24 23 28 Car Car Car 120.034
23 28 17 Car Car Car 107.767
28 23 24 Car Car Car 120.034
23 24 25 Car Car Car 119.881
13 12 14 O2 C2 O3 120.032
12 14 15 C2 O3 C3 120.215
4 1 2 Cac C3 C3 119.943
1 2 7 C3 C3 Car 119.790
3 1 2 Nam C3 C3 119.952
1 2 7 C3 C3 Car 119.790
2 1 4 C3 C3 Cac 119.943
1 4 6 C3 Cac O.co2 119.951
1 4 5 C3 Cac O.co2 120.108
3 1 4 Nam C3 Cac 120.105
1 4 6 C3 Cac O.co2 119.951
1 4 5 C3 Cac O.co2 120.108
6 4 5 O.co2 Cac O.co2 119.941
2 1 3 C3 C3 Nam 119.952
1 3 12 C3 Nam C2 119.945
4 1 3 Cac C3 Nam 120.105
1 3 12 C3 Nam C2 119.945
31 29 30 O3 C2 O2 120.525
30 29 31 O2 C2 O3 120.525
29 31 32 C2 O3 C3 120.041
34 32 33 C3 C3 C3 119.828
35 32 33 C3 C3 C3 60.628
33 32 34 C3 C3 C3 119.828
35 32 34 C3 C3 C3 59.200
33 32 35 C3 C3 C3 60.628
34 32 35 C3 C3 C3 59.200
TORSION ANGLES
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 29 179.974
9 10 11 7 0.026
29 10 11 7 179.974
10 11 7 2 179.974
10 11 7 8 0.026
9 10 29 30 179.974
9 10 29 31 0.026
11 10 29 30 0.026
11 10 29 31 179.974
17 22 16 15 179.974
17 22 16 23 0.026
21 22 16 15 0.026
21 22 16 23 179.974
14 15 16 22 179.974
14 15 16 23 0.026
18 17 22 16 179.974
18 17 22 21 0.026
28 17 22 16 0.026
28 17 22 21 179.974
22 17 18 19 0.026
28 17 18 19 179.974
17 18 19 20 0.026
18 19 20 21 0.026
19 20 21 22 0.026
20 21 22 16 179.974
20 21 22 17 0.026
24 23 28 27 0.026
24 23 28 17 179.974
16 23 28 27 179.974
16 23 28 17 0.026
28 23 24 25 0.026
16 23 24 25 179.974
23 24 25 26 0.026
24 25 26 27 0.026
25 26 27 28 0.026
26 27 28 23 0.026
26 27 28 17 179.974
13 12 14 15 0.026
3 12 14 15 179.974
12 14 15 16 179.974
22 16 23 28 0.026
22 16 23 24 179.974
15 16 23 28 179.974
15 16 23 24 0.026
23 28 17 22 0.026
23 28 17 18 179.974
27 28 17 22 179.974
27 28 17 18 0.026
1 3 12 13 179.974
1 3 12 14 0.026
4 1 2 7 0.026
3 1 2 7 179.974
1 2 7 11 0.026
1 2 7 8 179.974
11 7 8 9 0.026
2 7 8 9 179.974
2 1 4 6 179.974
2 1 4 5 0.026
3 1 4 6 0.026
3 1 4 5 179.974
2 1 3 12 179.974
4 1 3 12 0.026
10 29 31 32 179.974
30 29 31 32 0.026
29 31 32 33 179.974
29 31 32 34 0.026
29 31 32 35 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
N 10 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 32 is chiral: counterclockwise
COMMENTS
t-butyloxycarbonyl
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