Mrv0541 02231216552D          

 43 45  0  0  1  0            999 V2000
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    5.1448   -8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -8.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274  -10.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2570  -10.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337  -11.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808  -11.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633  -12.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400  -12.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696  -13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759  -14.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289  -15.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522  -14.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226  -13.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -9.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -9.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -8.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -8.3532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0285   -7.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -7.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -7.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -8.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -9.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03405

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](CC(C)C)NC(=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-/m1/s1

> <INCHI_KEY>
InChIKey=GXENQLUSOCKXDN-ZONZVBGPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11191850633219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
594.305349718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H42N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-{[(3R)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.282531563666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
594.6985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.204865413140972

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304537539431877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.430541427946116

> <JCHEM_POLAR_SURFACE_AREA>
143.13999999999996

> <JCHEM_REFRACTIVITY>
158.8891999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-{[(3R)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N

$$$$