CIB
  Mrv0541 02241213302D          

 30 29  0  0  0  0            999 V2000
    2.3250   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6105    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5329   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9619   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  1  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07558

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=FMYKJLXRRQTBOR-BZSNNMDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.474592066870606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.278406687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H37N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9283610790000003

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
383.5255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166068366201685

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485252379923995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1126430811006531

> <JCHEM_POLAR_SURFACE_AREA>
104.37

> <JCHEM_REFRACTIVITY>
104.68369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE

$$$$