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5-Thiazolylmethyl (3S,4S,6S,9S)-4-hydroxy-13-(2-(1-hydroxy-1-methylethyl)-4-thiazolyl)-12-methyl-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoate

HCID 71749331
NotesReactions
Basic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
176655-56-4
Standard SMILES
CC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey
CLEDZMPJHBBTNZ-QJANCWQKSA-N
Molecular formula
C37H48N6O6S2
Average molar mass
736.9 g/mol
Monoisotopic mass
736.30767562

Overview

Hydroxy Ritonavir is a N-acyl-amino acid.

Names & identifiers

Preferred name
5-Thiazolylmethyl (3S,4S,6S,9S)-4-hydroxy-13-(2-(1-hydroxy-1-methylethyl)-4-thiazolyl)-12-methyl-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoate
IUPAC
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
English name
Hydroxy Ritonavir
Molecular formula
C37H48N6O6S2
Molecular weight
736.94

Names & synonyms

Hydroxy Ritonavir176655-56-4HydroxyritonavirJN1D7K606N1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamateDTXSID101701672,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-13-(2-(1-hydroxy-1-methylethyl)-4-thiazolyl)-12-methyl-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6S,9S)-Thiazol-5-ylmethyl ((1S,2S,4S)-1-benzyl-2-hydroxy-4-(((2S)-2-((((2-(1-hydroxy-1-methylethyl)thiazol-4-yl)methyl)methylcarbamoyl)amino)-3-methylbutanoyl)amino)-5-phenylpentyl)carbamate5-Thiazolylmethyl (3S,4S,6S,9S)-4-hydroxy-13-[2-(1-hydroxy-1-methylethyl)-4-thiazolyl]-12-methyl-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoate1,3-thiazol-5-ylmethyl N-((2S,3S,5S)-3-hydroxy-5-(((2S)-2-(((2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl)methyl-methylcarbamoyl)amino)-3-methylbutanoyl)amino)-1,6-diphenylhexan-2-yl)carbamate5-Thiazolylmethyl (3S,4S,6S,9S)-4-hydroxy-13-(2-(1-hydroxy-1-methylethyl)-4-thiazolyl)-12-methyl-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoateRefChem:1073368
Show more names
Ritonavir HydroxyRitonavir EP IMP ERitonavir Impurity ERitonavir Hydroxy MetaboliteRitonavir IMpurity E (Hydroxy Ritonavir)Ritonavir EP Impurity E/ Hydroxy RitonavirRitonavir Impurity 5(Ritonavir EP Impurity E)Ritonavir Impurity E (Hydroxy Ritonavir) (M2)
DTXCID1092658Ritonavir EP Impurity EThiazol-5-ylmethyl ((2S,3S,5S)-3-hydroxy-5-((S)-2-(3-((2-(2-hydroxypropan-2-yl)thiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamateUNII-JN1D7K606NRitonavir specified impurity E [EP]starbld0024018Ritonavir impurity, hydroxyritonavir- [USP]RITONAVIR METABOLITE M2

Database identifiers

CAS
176655-56-4
PubChem CID
71749331
DTXSID
DTXSID10170167
ChEMBL
CHEMBL3544628
ChEBI
CHEBI:172813
UNII
JN1D7K606N
Nikkaji
J808.685K

Properties

Computed structural properties

XLogP
4.6
Topological polar surface area
222 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
10
Rotatable bonds
18
Heavy atoms
51
Formal charge
0
Complexity
1,090

Physicochemical properties

Melting point
76 · 76-80°C
storage temp.
-20 °C · -20°C Freezer
solubility
DMSO (Slightly), Ethyl Acetate (Slightly)
form
Solid
color
White to Pale Yellow
FDA UNII
1 D7K606N · JN1D7K606N

Chemistry & industry

Pharmacology

Tissue LocationsKidney
Cellular LocationsCytoplasm

Applications

UsesHydroxy Ritonavir (Ritonavir EP Impurity E) is a metabolite of Ritonavir (R535000), HIV-1 protease inhibitor. It is a COVID19-related research product.

Suppliers61 total

上海策嵘生物科技有限公司[email protected]
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]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Aladdin Scientific[email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
孟成科技(上海)有限公司400-820-6829 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
希瓦生物科技(广州)有限公司13268215580 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
深圳市星跃生物科技有限公司18124513697; 18124513697 · [email protected]
广州九植医药科技有限公司020-89854820 · [email protected]
大赛璐药物手性技术(上海)有限公司021-50460086-9 15921403865 · [email protected]
深圳市洛克医药科技有限公司13128912434 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
合肥孚亚生物技术有限公司18096409024 · [email protected]
上海孚一生物科技有限公司18096642264 18096642264 · [email protected]
深圳卓越生物医药科技有限公司26050679 18318671572 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
BOC Sciences16314854226 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海策嵘生物科技有限公司(定制合成实验室)13917420128 13062833949 · [email protected]
深圳市祥根生物医药有限公司0755-28967200 13631290199 · [email protected]
湖北瑞诺医药科技有限公司13165688766 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
无锡鸣鹭医药科技有限公司0510-88726693 · [email protected]
常州非凡医药科技有限公司0519-82111935 15195055733 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
深圳晴天生物技术有限公司18823167005 18162969855 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]

Additional notes

DefinitionChEBI: Hydroxy Ritonavir is a N-acyl-amino acid.

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes