[(2S,3S,5S)-5-amino-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

HCID 498262

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Basic information

CAS: 959315-21-0
Standard SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O[C@@H](C[C@@H](N)Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: WDHQCUZKKFEVBI-XGKFQTDJSA-N
Molecular formula: C37H48N6O5S2
Average molar mass: 720.9 g/mol
Monoisotopic mass: 720.312761

Names & identifiers

Preferred name: [(2S,3S,5S)-5-amino-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
IUPAC: [(2S,3S,5S)-5-amino-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
English name: Ritonavir O-Acyl Isomer
Molecular formula: C37H48N6O5S2
Molecular weight: 720.95

Names & synonyms

Ritonavir Geo-isomer959315-21-0[(2S,3S,5S)-5-amino-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate(S)-(2S,3S,5S)-5-Amino-1,6-diphenyl-2-(((thiazol-5-ylmethoxy)carbonyl)amino)hexan-3-yl 2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoateRitonavir Impurity 20L-Valine, N-[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-, (1S,3S)-3-amino-4-phenyl-1-[(1S)-2-phenyl-1-[[(5-thiazolylmethoxy)carbonyl]amino]ethyl]butyl esterSQG3AG9J8R(2S,3S,5S)-5-amino-1,6-diphenyl-2-(((thiazol-5-ylmethoxy)carbonyl)amino)hexan-3-yl (((2-isopropylthiazol-4-yl)methyl)(methyl)carbamoyl)-L-valinate[(1S,3S)-3-amino-4-phenyl-1-[(1S)-2-phenyl-1-(thiazol-5-ylmethoxycarbonylamino)ethyl]butyl] (2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoateRitonavir Impurity 24Ritonavir O-Acyl IsomerRitonavir Geo-isomer HCl

Show more names

Ritonavir O-Acyl Isomer HCl(S)-(2S,3S,5S)-5-Amino-1,6-diphenyl-2-(((thiazol-5-ylmethoxy)carbonyl)amino)hexan-3-yl 2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoate (Ritonavir?Impurity)

Database identifiers

CAS: 959315-21-0
PubChem CID: 498262
UNII: SQG3AG9J8R

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 205 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 19
Heavy atoms: 50
Formal charge: 0
Complexity: 1,040

Physicochemical properties

Boiling point: 879.005 · 879.005±65.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.231 · 1.231±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
solubility: DMSO (Slightly), Methanol (Sparingly)
form: Solid
pka: 11.168 · 11.168±0.46(predicted)
color: Off-White to Light Beige
Stability: Hygroscopic

Chemistry & industry

Applications · 1 item

Uses(2S,3S,5S)-5-amino-1,6-diphenyl-2-([[thiazol-5-ylmethoxy)carbonyl]amino]hexan-3-yl 2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoate Hydrochloride, is a prodrug of Ritonavir (R535000), which is a selective HIV protease inhibitor.

Suppliers29 total

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]

广州隽唐科技有限公司020-36607679 13502246435 · [email protected]

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