(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide

HCID 9865804

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Basic information

CAS: 136522-17-3
Standard SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIKey: YJRJYYPXNAHNMD-LILSUDLASA-N
Molecular formula: C24H39N3O2
Average molar mass: 401.6 g/mol
Monoisotopic mass: 401.3042275

Names & identifiers

Preferred name: (3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide
IUPAC: (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
English name: (3S,4a,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinolin-3-carboxamide
Molecular formula: C24H39N3O2
Molecular weight: 401.59

Names & synonyms

136522-17-3EC 430-230-0(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide(3S,4as,8as)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinoline-3-carboxamide(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide(3S,4aS,8aS)-2-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamideRefChem:401506430-230-0(3S,4aS,8aS)-2-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(tert-butyl)decahydroisoquinoline-3-carboxamideSCHEMBL561734CHEMBL3706527DTXSID90628696

Show more names

Saquinavir EP Impurity CSaquinavir Mesylate EP Impurity C(N-tert-butyl-2-(3-amino-2-hydroxy-4-phenylbutyl)- decahydro isoquinoline-4-carboxamide)2-(3-amino-2-hydroxy-4-phenylbutyl)decahydroisoquinoline-3-carboxylic acid tert-butylamide(3S,4a,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinolin-3-carboxamide"cis-N-butyldecahydro-2--(4aS,8aS)-isoquinoline-3(S)-carboxaMide2-[3(S)-Amino-2(R)-hydroxy-4-phenylbutyl]-N-tert butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide

Saquinavir Mesilate EP Impurity CDB-102262NS00006279H35777(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydro-3-isoquinolinecarboxamide2-(3(S)-amino-2(R)-hydroxy-4-phenylbutyl)-N-t-butyl-decahydro-(4aS ,8aS)-isoquinoline-3(S)-carboxamide2-(3(S)-amino-2(R)-hydroxy-4-phenylbutyl)-N-t-butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide2-[3 (S)-amino-2(R)-hydroxy-4-phenyl-butyl]-N-tert.butyldecahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide

Database identifiers

CAS: 136522-17-3
PubChem CID: 9865804
DTXSID: DTXSID90628696
ChEMBL: CHEMBL3706527
EC Number: 430-230-0

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 78.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 527

Physicochemical properties

Melting point: 163 · 163-165°C
Density: 1.078 · 1.078
storage temp.: Refrigerator
solubility: Chloroform (Slightly) Methanol (Slightly)
form: Solid
color: White
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H412
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P273-P501
Hazard Codes: Xn
Risk Statements: 22 · 22-52/53
Safety Statements: 22 · 22-61
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Warning