Mrv1909 12121918272D          

 57 59  0  0  0  0            999 V2000
    0.8502    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5787    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8502   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1357    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0076    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -2.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 23  2  0  0  0  0
  5 30  2  0  0  0  0
  6 34  2  0  0  0  0
  7 38  2  0  0  0  0
 17  8  1  1  0  0  0
  8 18  1  0  0  0  0
  8 51  1  0  0  0  0
 16  9  1  1  0  0  0
  9 30  1  0  0  0  0
  9 52  1  0  0  0  0
 10 23  1  0  0  0  0
 26 10  1  6  0  0  0
 10 53  1  0  0  0  0
 11 34  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 38  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 34  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 29  1  0  0  0  0
 26 38  1  0  0  0  0
 27 35  1  0  0  0  0
 28 36  2  0  0  0  0
 29 37  1  0  0  0  0
 31 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
 33 44  2  0  0  0  0
 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 46  2  0  0  0  0
 37 47  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04353

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
DDOOHEYBNHOFCV-ORYMTKCHSA-N

> <FORMULA>
C38H47N5O7

> <MOLECULAR_WEIGHT>
685.822

> <EXACT_MASS>
685.347548873

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.98369182793674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.461812065999998

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.197389798009773

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128384115309242

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1103251621375971

> <JCHEM_POLAR_SURFACE_AREA>
199.78000000000003

> <JCHEM_REFRACTIVITY>
187.35279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04353

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate

$$$$