Basic information
- CAS
162739-31-3- Standard SMILES
COc1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)NC(=O)OC(C)(C)C)cc1- InChIKey
MWPJNZMRCWVSLC-CHQNGUEUSA-N- Molecular formula
- C35H47N5O7
- Average molar mass
- 649.8 g/mol
- Monoisotopic mass
- 649.34754886
Names & identifiers
- Preferred name
- 5S-N-((2-Pyridinyl)methoxycarbonyl)-L-valinylamino-2-N-(t-butyloxycarbonyl)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-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
162739-31-35S-N-((2-Pyridinyl)methoxycarbonyl)-L-valinylamino-2-N-(t-butyloxycarbonyl)amino-4S-hydroxy-1-p-methoxyphenyl-6-phenyl-2-azahexaneDTXSID40936738(2S)-N-[(2S,3S)-4-{2-[tert-Butoxy(hydroxy)methylidene]-1-[(4-methoxyphenyl)methyl]hydrazin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidic acid2-pyridylmethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[(tert-butoxycarbonylamino)-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamateN-(4-{2-[tert-Butoxy(hydroxy)methylidene]-1-[(4-methoxyphenyl)methyl]hydrazinyl}-3-hydroxy-1-phenylbutan-2-yl)-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidic acid
Database identifiers
- CAS
162739-31-3- PubChem CID
- 475587
- DTXSID
DTXSID40936738
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 947
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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