methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
Basic information
- CAS
198904-33-5- Standard SMILES
COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C- InChIKey
JFYUUFVUMXSOIH-RTNMLALUSA-N- Molecular formula
- C37H50N6O7
- Average molar mass
- 690.8 g/mol
- Monoisotopic mass
- 690.37409796
Names & identifiers
- Preferred name
- methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
- IUPAC
- methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
CHEMBL114227Atazanavir valine analog198904-33-5SCHEMBL6570X79K9B7G6ADTXSID501098831BDBM50066463198904-34-6Atazanavir valine analog {USP IMPURITY]methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N''-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-N-(4-pyridin-2-yl-benzyl)-hydrazino]-propylcarbamoyl}-2,2-dimethyl-propyl)-carbamic acid methyl ester1,14-Dimethyl (3S,8S,9S,12S)-12-(1,1-dimethylethyl)-8-hydroxy-3-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate
Show more names
1-[4-(Pyridin-2-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-valyl)amino]-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-8-hydroxy-12-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)-Methyl {(5S,10S,11S,14S)-11-benzyl-5-(tert-butyl)-10-hydroxy-15-methyl-3,6,13-trioxo-8-[4-(pyridin-2-yl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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