5S-N-((2-Pyridinyl)methoxycarbonyl)-L-valinylamino-2-N-((3-pyridinyl)methoxycarbonyl)amino-4S-hydroxy-1-p-methoxyphenyl-6-phenyl-2-azahexane
Basic information
- CAS
162739-32-4- Standard SMILES
COc1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)NC(=O)OCc2cccnc2)cc1- InChIKey
GUKAPVRDLSTKBU-AFEGWXKPSA-N- Molecular formula
- C37H44N6O7
- Average molar mass
- 684.8 g/mol
- Monoisotopic mass
- 684.32714776
Names & identifiers
- Preferred name
- 5S-N-((2-Pyridinyl)methoxycarbonyl)-L-valinylamino-2-N-((3-pyridinyl)methoxycarbonyl)amino-4S-hydroxy-1-p-methoxyphenyl-6-phenyl-2-azahexane
- IUPAC
- pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethoxycarbonylamino)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
162739-32-45S-N-((2-Pyridinyl)methoxycarbonyl)-L-valinylamino-2-N-((3-pyridinyl)methoxycarbonyl)amino-4S-hydroxy-1-p-methoxyphenyl-6-phenyl-2-azahexaneDTXSID00936739(2S)-N-[(2S,3S)-3-Hydroxy-4-(2-{hydroxy[(pyridin-3-yl)methoxy]methylidene}-1-[(4-methoxyphenyl)methyl]hydrazin-1-yl)-1-phenylbutan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidic acid2-pyridylmethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methyl-(3-pyridylmethoxycarbonylamino)amino]propyl]carbamoyl]-2-methyl-propyl]carbamateN-[3-Hydroxy-4-(2-{hydroxy[(pyridin-3-yl)methoxy]methylidene}-1-[(4-methoxyphenyl)methyl]hydrazinyl)-1-phenylbutan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidic acid
Database identifiers
- CAS
162739-32-4- PubChem CID
- 475588
- DTXSID
DTXSID00936739
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,010
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Compound notes
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