(2R,3R,4S)-N-(2-((4-Methoxyphenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

HCID 460207

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Basic information

CAS: 161277-28-7
Standard SMILES: COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: PTUDGEXQSRHGJV-PLXHNDKISA-N
Molecular formula: C44H55N5O7
Average molar mass: 765.9 g/mol
Monoisotopic mass: 765.41014911

Names & identifiers

Preferred name: (2R,3R,4S)-N-(2-((4-Methoxyphenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
IUPAC: benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Names & synonyms

161277-28-7(2R,3R,4S)-N-(2-((4-Methoxyphenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamideDTXSID50167096(2R,3R,4S)-N-[2-[(4-Methoxyphenyl)methylamino]-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5-phenylpentanoyl]valine benzylamideRefChem:206740DTXCID8089587Statine deriv. 16BDBM936CHEMBL104783Benzyl [(2S)-1-{[(2S,3R,4R)-5-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-1-benzyl-4-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamatebenzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate

Database identifiers

CAS: 161277-28-7
PubChem CID: 460207
DTXSID: DTXSID50167096
ChEMBL: CHEMBL104783

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 167 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 21
Heavy atoms: 56
Formal charge: 0
Complexity: 1,180

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