Sign In Join Free

Products Information

Enalaprilat
Enalaprilat ID: B187319
CAS:76420-72-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:N1(C(=O)[C@@H](N[C@H](C(=O)O)CCc2ccccc2)C)[C@H](C(=O)O)CCC1	
FORMULA: C18H24N2O5
MASS: 348.3936
EXACT MASS: 348.1685219
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8792     0.0000 
   C   3    0.9227     1.6030     0.0000 
   N   4    1.8256     1.6000     2.7440     0.0000 
   C   5    1.5621     0.9241     2.4360     0.9241     0.0000 
   C   6    1.4888     1.7605     0.8772     3.2279     2.6841     0.0000 
   C   7    3.2983     2.7701     4.2146     1.5980     1.8460     4.5297 
   C   8    2.7496     2.4442     3.6680     0.9241     1.6000     4.1333 
   O   9    1.5450     0.9070     1.8671     2.4295     1.5875     1.5578 
   O  10    1.6566     1.4950     1.4658     3.0911     2.3681     0.7917 
   O  11    4.1517     3.6477     5.0721     2.3886     2.7237     5.4067 
   C  12    3.3186     3.2000     4.1964     1.6000     2.4442     4.7812 
   C  13    0.9329     1.6089     1.5125     1.6457     1.8796     2.2996 
   O  14    2.2946     2.6133     1.5025     4.0730     3.5373     0.8553 
   O  15    3.1447     2.4544     4.0180     1.7619     1.5849     4.1869 
   C  16    4.2190     4.0266     5.1082     2.4442     3.2000     5.6643 
   C  17    1.4942     2.3460     0.9289     3.0893     3.0373     1.7016 
   C  18    4.8676     4.7875     5.7159     3.1875     4.0142     6.3453 
   C  19    1.4981     2.3485     1.5102     2.5604     2.7816     2.3867 
   C  20    2.4155     1.6125     3.2150     1.6125     0.9375     3.2736 
   C  21    5.7512     5.6084     6.6162     4.0167     4.7875     7.2171 
   C  22    4.7877     4.8760     5.5593     3.3190     4.2220     6.2750 
   C  23    6.4353     6.3750     7.2645     4.7750     5.5942     7.9187 
   C  24    5.6087     5.7522     6.3377     4.2152     5.1250     7.0878 
   C  25    6.3752     6.4418     7.1419     4.8638     5.7451     7.8625 

              C   7      C   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9208     0.0000 
   O   9    3.3213     3.1875     0.0000 
   O  10    4.1790     3.9355     0.9220     0.0000 
   O  11    0.8779     1.5422     4.1848     5.0522     0.0000 
   C  12    1.5980     0.9241     4.0128     4.6899     1.7960     0.0000 
   C  13    3.2437     2.4925     2.4263     2.5821     4.0175     2.8193 
   O  14    5.3833     4.9832     2.3031     1.4043     6.2607     5.6097 
   O  15    0.7831     1.4669     2.8216     3.7258     1.4630     2.3031 
   C  16    1.8460     1.6000     4.7875     5.5216     1.5679     0.9241 
   C  17    4.6648     3.9781     2.7691     2.3818     5.4779     4.3248 
   C  18    2.7593     2.4319     5.5931     6.2768     2.4135     1.5875 
   C  19    4.1560     3.3671     3.0260     2.9110     4.9057     3.5659 
   C  20    1.6001     1.8544     1.8500     2.7632     2.4078     2.7785 
   C  21    3.3121     3.1876     6.3751     7.1033     2.7464     2.4359 
   C  22    3.3209     2.7614     5.7421     6.3227     3.1627     1.8373 
   C  23    4.2088     4.0018     7.1766     7.8639     3.6695     3.1750 
   C  24    4.2098     3.6751     6.6288     7.1789     3.9776     2.7510 
   C  25    4.5966     4.2102     7.2933     7.9006     4.2003     3.3070 

              C  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    3.0138     0.0000 
   O  15    3.3141     5.0234     0.0000 
   C  16    3.7434     6.5017     2.6290     0.0000 
   C  17    1.5102     2.0341     4.6044     5.2484     0.0000 
   C  18    4.2670     7.1619     3.5422     0.9133     5.7317     0.0000 
   C  19    0.9289     2.8928     4.2428     4.4785     0.9375     4.8875 
   C  20    2.8169     4.0928     0.9803     3.3345     3.9095     4.2261 
   C  21    5.1856     8.0443     4.0794     1.5876     6.6595     0.9347 
   C  22    4.0549     7.0491     4.0811     1.5954     5.4271     0.9250 
   C  23    5.7885     8.7268     4.9830     2.4196     7.2140     1.5875 
   C  24    4.8253     7.8376     4.9781     2.4220     6.1216     1.5836 
   C  25    5.6340     8.6345     5.3795     2.7506     6.9744     1.8373 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.7142     0.0000 
   C  21    5.8210     4.8745     0.0000 
   C  22    4.5264     4.6158     1.6197     0.0000 
   C  23    6.3325     5.7481     0.9240     1.8373     0.0000 
   C  24    5.1970     5.5294     1.8500     0.9138     1.5773     0.0000 
   C  25    6.0581     6.0404     1.6135     1.5875     0.9250     0.9029 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   N   1   -0.2701923561
   C   2    0.2418285132
   C   3    0.1790655255
   N   4   -0.2004628433
   C   5    0.1494766385
   C   6    0.3824585181
   C   7    0.3802750334
   C   8    0.1764469444
   O   9   -0.2733604184
   O  10   -0.2438166861
   O  11   -0.2441105968
   C  12    0.0336164167
   C  13    0.0939886194
   O  14   -0.2438166861
   O  15   -0.2441105968
   C  16    0.0283646892
   C  17    0.0332212140
   C  18   -0.0221272651
   C  19    0.0238008122
   C  20    0.0286512959
   C  21   -0.0042658463
   C  22   -0.0042658463
   C  23   -0.0003225279
   C  24   -0.0003225279
   C  25   -0.0000200236


BOND ANGLES
   2    1    3   C2  Nam   C3    125.628
   2    1   13   C2  Nam   C3    125.181
   3    1   13   C3  Nam   C3    109.191
   1    2    5  Nam   C2   C3    120.033
   1    2    9  Nam   C2   O2    119.745
   5    2    9   C3   C2   O2    120.222
   1    3    6  Nam   C3  Cac    111.588
   1    3   17  Nam   C3   C3    107.599
   6    3   17  Cac   C3   C3    140.814
   5    4    8   C3   N3   C3    119.933
   2    5    4   C2   C3   N3    119.933
   4    5   20   N3   C3   C3    120.033
   2    5   20   C2   C3   C3    120.033
   3    6   10   C3  Cac O.co2    122.784
   3    6   14   C3  Cac O.co2    120.276
  10    6   14 O.co2  Cac O.co2    116.940
   8    7   11   C3  Cac O.co2    118.025
   8    7   15   C3  Cac O.co2    118.610
  11    7   15 O.co2  Cac O.co2    123.365
   4    8    7   N3   C3  Cac    120.033
   7    8   12  Cac   C3   C3    120.033
   4    8   12   N3   C3   C3    119.933
   8   12   16   C3   C3   C3    119.933
   1   13   19  Nam   C3   C3    107.151
  12   16   18   C3   C3  Car    119.541
   3   17   19   C3   C3   C3    108.029
  16   18   21   C3  Car  Car    118.437
  16   18   22   C3  Car  Car    120.426
  21   18   22  Car  Car  Car    121.137
  13   19   17   C3   C3   C3    108.029
  18   21   23  Car  Car  Car    117.325
  18   22   24  Car  Car  Car    118.904
  21   23   25  Car  Car  Car    121.538
  22   24   25  Car  Car  Car    121.808
  23   25   24  Car  Car  Car    119.288


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1   13      0.026
   9    2    1    3      0.026
   9    2    1   13    179.974
   6    3    1    2      0.026
   6    3    1   13    179.974
  17    3    1    2    179.974
  17    3    1   13      0.026
   8    4    5    2    179.974
   8    4    5   20      0.026
   4    5    2    1      0.026
   4    5    2    9    179.974
  20    5    2    1    179.974
  20    5    2    9      0.026
   1    3    6   10      0.026
   1    3    6   14    179.974
  17    3    6   10    179.974
  17    3    6   14      0.026
   4    8    7   11    179.974
   4    8    7   15      0.026
  12    8    7   11      0.026
  12    8    7   15    179.974
   7    8    4    5      0.026
  12    8    4    5    179.974
  16   12    8    7      0.026
  16   12    8    4    179.974
  19   13    1    2    179.974
  19   13    1    3      0.026
  18   16   12    8    179.974
  19   17    3    1      0.026
  19   17    3    6    179.974
  21   18   16   12    179.974
  22   18   16   12      0.026
  17   19   13    1      0.026
  23   21   18   16    179.974
  23   21   18   22      0.026
  24   22   18   16    179.974
  24   22   18   21      0.026
  25   23   21   18      0.026
  25   24   22   18      0.026
  23   25   24   22      0.026
   3   17   19   13      0.026
  21   23   25   24      0.026


CHIRAL ATOMS
  21   23   25   24      0.026
  21   23   25   24      0.026
  21   23   25   24      0.026