(2R,3R,4S)-N-(2-(4-Chlorobenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide

HCID 460239

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Basic information

CAS: 161186-49-8
Standard SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)C(C)C
InChIKey: MJVSIMVXDIEJOG-BMYMHALSSA-N
Molecular formula: C44H52ClN7O6
Average molar mass: 810.4 g/mol
Monoisotopic mass: 809.3667601

Names & identifiers

Preferred name: (2R,3R,4S)-N-(2-(4-Chlorobenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide
IUPAC: benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-chlorophenyl)methylamino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Names & synonyms

161186-49-8(2R,3R,4S)-N-(2-(4-Chlorobenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamideDTXSID50167076RefChem:206741DTXCID0089567Statine deriv. 48BDBM965CHEMBL104612(2R,3R,4S)-N-[2-(4-Chlorobenzylamino)-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine(2-benzimidazolyl)methylamideBenzyl [(2S)-1-{[(2S,3R,4R)-5-{[(2S)-1-{[(1H-1,3-benzimidazol-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl]amino}-4-{[(4-chlorophenyl)methyl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-3-[(4-chlorophenyl)methylamino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamatebenzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-[(1H-1,3-benzodiazol-2-ylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}-4-{[(4-chlorophenyl)methyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate

Database identifiers

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Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 187 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 8
Rotatable bonds: 20
Heavy atoms: 58
Formal charge: 0
Complexity: 1,290

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