(2R,3R,4S)-N-(2-(Benzylthio)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Basic information
- CAS
161510-36-7- Standard SMILES
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](SCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C- InChIKey
SRXISYVCUCCNLL-NREVGYPESA-N- Molecular formula
- C43H52N4O6S
- Average molar mass
- 753 g/mol
- Monoisotopic mass
- 752.36075656
Names & identifiers
- Preferred name
- (2R,3R,4S)-N-(2-(Benzylthio)-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]-4-benzylsulfanyl-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
161510-36-7(2R,3R,4S)-N-(2-(Benzylthio)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamideDTXSID80167165RefChem:206748DTXCID4089656Statine deriv. 7BDBM927CHEMBL322163benzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-4-(benzylsulfanyl)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate(2R,3R,4S)-N-[2-(Benzylthio)-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}-4-(benzylsulfanyl)-3-hydroxy-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]-3-benzylsulfanyl-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
Database identifiers
- CAS
161510-36-7- PubChem CID
- 460198
- DTXSID
DTXSID80167165- ChEMBL
CHEMBL322163
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 20
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,130
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