Mrv1718010251812342D          

 28 27  0  0  0  0            999 V2000
    2.5032    0.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7901   -0.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3585   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5073   -0.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  2  0  0  0  0
 27  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 27  7  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 11 16  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 17  2  0  0  0  0
 10 11  1  0  0  0  0
 19 24  1  0  0  0  0
  8 10  1  0  0  0  0
 24 25  1  0  0  0  0
  2  8  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07558

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(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>
FMYKJLXRRQTBOR-BZSNNMDCSA-N

> <FORMULA>
C20H37N3O4

> <MOLECULAR_WEIGHT>
383.5255

> <EXACT_MASS>
383.278406687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29256208212789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166867512467348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48552375755386

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7388207351117444

> <JCHEM_POLAR_SURFACE_AREA>
104.37

> <JCHEM_REFRACTIVITY>
104.68369999999997

> <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>
acetylleucyl-leucyl-norleucinal

> <SYNONYMS>
Ac-Leu-leu-nle-al; Acetyl-leucyl-leucyl-norleucine-aldehyde; Acetylleucyl-leucyl-norleucinal; N-Ac-Leu-leu-norleucinal; N-acetylleucylleucylnorleucinal

$$$$