2-(3-(3-(R)-(((2-cis-Methyl-1,1-dioxotetrahydrothienyloxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl))-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide
Basic information
- CAS
147977-19-3- Standard SMILES
C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O- InChIKey
ZWBLHWHBSYSDFK-XUJNKOSYSA-N- Molecular formula
- C30H47N3O6S
- Average molar mass
- 577.8 g/mol
- Monoisotopic mass
- 577.3185574
Names & identifiers
- Preferred name
- 2-(3-(3-(R)-(((2-cis-Methyl-1,1-dioxotetrahydrothienyloxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl))-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide
- IUPAC
- [(2R,3R)-2-methyl-1,1-dioxothiolan-3-yl] 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
Names & synonyms
147977-19-32-(3-(3-(R)-(((2-cis-Methyl-1,1-dioxotetrahydrothienyloxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl))-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamideDTXSID301638542-[3-[3-(R)-[[(2-cis-Methyl-1,1-dioxotetrahydrothienyloxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamideRefChem:251332DTXCID0086345Sulfone deriv. 26CHEMBL277801(2R,3R)-2-Methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate[(2R,3R)-2-methyl-1,1-dioxo-thiolan-3-yl] N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
Database identifiers
- CAS
147977-19-3- PubChem CID
- 454764
- DTXSID
DTXSID30163854- ChEMBL
CHEMBL277801
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 971
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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