(2R,3R,4S)-N-(2-((1-Naphthalenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

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Basic information

CAS: 161510-41-4
Standard SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1cccc2ccccc12)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: MHHKZFUWGOGERO-IVBRNKFMSA-N
Molecular formula: C47H55N5O6
Average molar mass: 786 g/mol
Monoisotopic mass: 785.41523449

Names & identifiers

Preferred name: (2R,3R,4S)-N-(2-((1-Naphthalenyl)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-(naphthalen-1-ylmethylamino)-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Names & synonyms

161510-41-4(2R,3R,4S)-N-(2-((1-Naphthalenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamideDTXSID30167170RefChem:206738DTXCID3089661Statine deriv. 12BDBM932CHEMBL102431(2R,3R,4S)-N-[2-[(1-Naphthalenyl)methylamino]-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine benzylamideBenzyl [(2S)-1-{[(2S,3R,4R)-5-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-3-hydroxy-4-{[(naphthalen-1-yl)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-(1-naphthylmethylamino)-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamatebenzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-4-[(naphthalen-1-ylmethyl)amino]-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate

Database identifiers

CAS: 161510-41-4
PubChem CID: 460203

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 158 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 7
Rotatable bonds: 20
Heavy atoms: 58
Formal charge: 0
Complexity: 1,260

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Compound notes

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