THIAZOL-5-YLMETHYL (2S,3R,5R)-3-HYDROXY-5-((S)-2-(3-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)-3-METHYLUREIDO(-3-METHYLBUTANAMIDO)-1,6-DIPHENYLHEXAN-2-YLCARBAMATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C37H48N6O5S2
Molecular Weight	720.944
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THIAZOL-5-YLMETHYL (2S,3R,5R)-3-HYDROXY-5-((S)-2-(3-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)-3-METHYLUREIDO(-3-METHYLBUTANAMIDO)-1,6-DIPHENYLHEXAN-2-YLCARBAMATE

Structure Search

SMILES

CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@@H](C[C@@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4

InChI

InChIKey=NCDNCNXCDXHOMX-PHTQWASBSA-N

InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31+,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C37H48N6O5S2
Molecular Weight	720.944
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: https://www.trc-canada.com/product-detail/?CatNum=R535040&CAS=&Chemical_Name=Ritonavir%20Impurity%20Q&Mol_Formula=C%E2%82%83%E2%82%87H%E2%82%84%E2%82%88N%E2%82%86O%E2%82%85S%E2%82%82

The compound is an impurity of ritonavir, a selective HIV protease inhibitor.

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2578

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:19:44 GMT 2023` Edited by `admin` on `Sat Dec 16 08:19:44 GMT 2023`
Record UNII	2TJ3KVE30D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THIAZOL-5-YLMETHYL (2S,3R,5R)-3-HYDROXY-5-((S)-2-(3-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)-3-METHYLUREIDO(-3-METHYLBUTANAMIDO)-1,6-DIPHENYLHEXAN-2-YLCARBAMATE

Common Name

English

RITONAVIR IMPURITY,3R,5R-DIASTEREOMER- [USP IMPURITY]

Common Name

English

THIAZOL-5-YLMETHYL ((1S,2R,4R)-1-BENZYL-2-HYDROXY-4-(((2S)-3-METHYL-2-((METHYL((2-(1-METHYLETHYL)THIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)BUTANOYL)AMINO)-5-PHENYLPENTYL)CARBAMATE

Systematic Name

English

2,7,10,12-TETRAAZATRIDECANOIC ACID, 4-HYDROXY-12-METHYL-9-(1-METHYLETHYL)-13-(2-(1-METHYLETHYL)-4-THIAZOLYL)-8,11-DIOXO-3,6-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (3S,4R,6R,9S)-

Systematic Name

English

RITONAVIR IMPURITY Q [EP IMPURITY]

Common Name

English

Code System Code Type Description

FDA UNII

2TJ3KVE30D

Created by admin on Sat Dec 16 08:19:44 GMT 2023 , Edited by admin on Sat Dec 16 08:19:44 GMT 2023

PRIMARY

PUBCHEM

72942040

Created by admin on Sat Dec 16 08:19:44 GMT 2023 , Edited by admin on Sat Dec 16 08:19:44 GMT 2023

PRIMARY

CAS

1414933-82-6

Created by admin on Sat Dec 16 08:19:44 GMT 2023 , Edited by admin on Sat Dec 16 08:19:44 GMT 2023

PRIMARY

Details

SMILES

InChI

DescriptionSources: https://www.trc-canada.com/product-detail/?CatNum=R535040&CAS=&Chemical_Name=Ritonavir%20Impurity%20Q&Mol_Formula=C%E2%82%83%E2%82%87H%E2%82%84%E2%82%88N%E2%82%86O%E2%82%85S%E2%82%82

Approval Year

Conditions

Sample Use Guides

Description
Sources: https://www.trc-canada.com/product-detail/?CatNum=R535040&CAS=&Chemical_Name=Ritonavir%20Impurity%20Q&Mol_Formula=C%E2%82%83%E2%82%87H%E2%82%84%E2%82%88N%E2%82%86O%E2%82%85S%E2%82%82