Mrv1909 01032022052D          

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M  END
> <DATABASE_ID>
DB03908

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
GLKONBHDVMFJNJ-XAOMMOPXSA-N

> <FORMULA>
C34H50N4O8

> <MOLECULAR_WEIGHT>
642.7828

> <EXACT_MASS>
642.362864596

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3868778021758565e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
70.10348552607525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide

> <JCHEM_LOGP>
2.0702861513333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210672899656386

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.690398514069177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.718345250511731

> <JCHEM_POLAR_SURFACE_AREA>
175.32

> <JCHEM_REFRACTIVITY>
172.09179999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03908

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]

> <SYNONYMS>
Inhibitor Bea322

$$$$