Mrv1909 12031915092D          

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M  END
> <DATABASE_ID>
DB04653

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC(C)C)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)CF)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1

> <INCHI_KEY>
JCRSHQCFRMCMOC-GSDHBNRESA-N

> <FORMULA>
C30H40FN3O6

> <MOLECULAR_WEIGHT>
557.6535

> <EXACT_MASS>
557.290114232

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.420229249728585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-4-fluoro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.775312156333332

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.382740621685867

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50311816930518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0922070998358526

> <JCHEM_POLAR_SURFACE_AREA>
133.83

> <JCHEM_REFRACTIVITY>
148.28039999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide

> <SYNONYMS>
Calpain inhibitor IV; CBZ-LEU-LEU-TYR-CH2F; N-[(benzyloxy)carbonyl]leucyl-N(1)-[3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]leucinamide

$$$$