Mrv1718003271815592D          

 46 48  0  0  0  0            999 V2000
   -2.0758    2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -1.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    1.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    0.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    1.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -0.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.1644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7952    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    2.0232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5773    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4067    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    3.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    0.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
 12  9  1  1  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 16 10  1  6  0  0  0
 10 28  1  0  0  0  0
 10 45  1  0  0  0  0
 20 11  1  1  0  0  0
 11 29  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03405

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC(C)C)C(=O)N([H])[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)N([H])C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1

> <INCHI_KEY>
GXENQLUSOCKXDN-GMQQYTKMSA-N

> <FORMULA>
C32H42N4O7

> <MOLECULAR_WEIGHT>
594.6985

> <EXACT_MASS>
594.305349718

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45801034952282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(2S)-1-[(3R)-3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-4-oxopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.282531563666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.204875482999519

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304538340066145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4305414279461126

> <JCHEM_POLAR_SURFACE_AREA>
143.14

> <JCHEM_REFRACTIVITY>
158.88919999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(2S)-1-[(3R)-3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-4-oxopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03405

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N2-[(Benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxo-3-pyrrolidinyl]-L-leucinamide

$$$$