Mrv0541 02231217372D          

 50 52  0  0  1  0            999 V2000
    4.9531   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012  -10.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785  -10.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -9.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232   -8.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -10.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -9.5226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4397   -8.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -8.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4009   -7.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561   -8.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -9.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203  -10.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650   -9.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277   -9.6484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8367  -10.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994  -10.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2531  -10.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0158  -10.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248  -11.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4710  -11.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083  -11.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815   -9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2725   -8.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -9.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -8.9564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6889   -8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3427   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2337   -6.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4710   -6.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8875   -6.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5606   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695  -10.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2143   -8.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9770   -9.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6307   -8.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0472   -8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099   -8.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188   -9.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2651  -10.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5024   -9.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0860   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8487  -10.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322  -10.4032    0.0000 O   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 15 16  2  0  0  0  0
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 37 38  2  0  0  0  0
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 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04353

> <DATABASE_NAME>
drugbank

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

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=DDOOHEYBNHOFCV-QNRWOPMTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.2429224259298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
685.347548883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H47N5O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.461812065999998

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MASS>
685.8091

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.197378950888687

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128382154069861

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6336842301248781

> <JCHEM_POLAR_SURFACE_AREA>
199.78

> <JCHEM_REFRACTIVITY>
187.3528

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester

$$$$