(2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide

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Basic information

CAS: 161186-51-2
Standard SMILES: COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: KBEORHYUNGNGSC-FSYSLULESA-N
Molecular formula: C46H57N7O7
Average molar mass: 820 g/mol
Monoisotopic mass: 819.43194718

Names & identifiers

Preferred name: (2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)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]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Names & synonyms

161186-51-2(2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamideDTXSID70167078RefChem:206780DTXCID0089569Statine deriv. 50BDBM967CHEMBL64958(2R,3S,4S)-N-[2-(4-Methoxybenzylamine)-4-[[N-[(benzyloxy)carbonyl]tert-leucine]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}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-5-oxo-1-phenylpentan-2-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamoyl]-2,2-dimethyl-propyl]carbamatebenzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-[(1H-1,3-benzodiazol-2-ylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate

Database identifiers

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 196 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
Rotatable bonds: 21
Heavy atoms: 60
Formal charge: 0
Complexity: 1,340

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