Carbamic acid, ((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester
Basic information
- CAS
142580-65-2- Standard SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C- InChIKey
LYMBPRXTWAXSBF-VMAPGKTHSA-N- Molecular formula
- C29H47N3O4
- Average molar mass
- 501.7 g/mol
- Monoisotopic mass
- 501.35665699
Names & identifiers
- Preferred name
- Carbamic acid, ((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
- English name
- (3S,4aS,8aS)-
- Molecular formula
- C29H47N3O4
- Molecular weight
- 501.7
Names & synonyms
142580-65-2CHEMBL82338tert-butyl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamateCarbamic acid, ((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester3(3(S)-(((1,1-Dimethylethoxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)-3-decahydroisoquinolinecarboxamide3[3(S)-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]-N-(1,1-dimethylethyl)-3-decahydroisoquinolinecarboxamideCarbamic acid, [(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl esterDTXSID70931534BDBM50006824DB-221936(3S,4aS,8aS)-2-[(2R,3S)-3-{[tert-Butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinoline-3-carboximidic acid[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid tert-butyl ester
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 90.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 723
Physicochemical properties
- Melting point
- 71 oC · >71oC (dec.)
- Boiling point
- 680.5 · 680.5±55.0 °C(Predicted)
- Density
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 12.11 · 12.11±0.46(Predicted)
- form
- Solid
- color
- Off-White to Pale Yellow
Chemistry & industry
Applications
UsesIntermediate in the preparation of HIV-1 protease inhibitors.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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