Basic information
- CAS
161510-57-2- Standard SMILES
CCOC(=O)[C@@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C- InChIKey
RVHCWJKGYFEJNB-KSVMHDQPSA-N- Molecular formula
- C38H50N4O7
- Average molar mass
- 674.8 g/mol
- Monoisotopic mass
- 674.36794995
Names & identifiers
- Preferred name
- (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine ethyl ester
- IUPAC
- ethyl (2S)-2-[[(2R,3R,4S)-2-(benzylamino)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylbutanoate
Names & synonyms
161510-57-2(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine ethyl esterDTXSID20167184RefChem:206745DTXCID7089675Statine deriv. 41BDBM958CHEMBL316801ethyl (2S)-2-[(2R,3R,4S)-2-(benzylamino)-4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-hydroxy-5-phenylpentanamido]-3-methylbutanoate(2R,3R,4S)-N-[2-(Benzylamino)-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine ethyl esterethyl (2S)-2-[[(2R,3R,4S)-2-(benzylamino)-4-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-hydroxy-5-phenyl-pentanoyl]amino]-3-methyl-butanoateEthyl (5S,8S,9R,10R,13S)-8-benzyl-10-(benzylamino)-9-hydroxy-3,6,11-trioxo-1-phenyl-5,13-di(propan-2-yl)-2-oxa-4,7,12-triazatetradecan-14-oate
Database identifiers
- CAS
161510-57-2- PubChem CID
- 460232
- DTXSID
DTXSID20167184- ChEMBL
CHEMBL316801- Nikkaji
- J611.378H
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 20
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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