Mrv1909 12041905292D          

 55 57  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB01984

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NCCC[C@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
LKCWMWZIRUHWBW-ZXYZSCNASA-N

> <FORMULA>
C38H57N7O10

> <MOLECULAR_WEIGHT>
771.9001

> <EXACT_MASS>
771.416691079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.45042620117749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-[(diaminomethylidene)amino]pentanamido]-4-{[(1S)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.1951895244494024

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.940588844693211

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2714527282953023

> <JCHEM_PKA_STRONGEST_BASIC>
10.756790720216292

> <JCHEM_POLAR_SURFACE_AREA>
281.7

> <JCHEM_REFRACTIVITY>
198.68769999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-[(diaminomethylidene)amino]pentanamido]-4-{[(1S)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01984

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S)-5-[[(1S)-1-Carboxy-2-cyclohexylethyl]amino]-4-[[(2S)-2-[[(3R)-4-cyclohexyl-2-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

$$$$