THIAZOL-5-YLMETHYL N-((1S,2S,4S)-1-BENZYL-2-HYDROXY-4-(((2S)-2-((HYDROXY-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)-3-METHYL-BUTANOYL)AMINO)-5-PHENYL-PENTYL)CARBAMATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H46N6O6S2
Molecular Weight	722.917
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THIAZOL-5-YLMETHYL N-((1S,2S,4S)-1-BENZYL-2-HYDROXY-4-(((2S)-2-((HYDROXY-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)-3-METHYL-BUTANOYL)AMINO)-5-PHENYL-PENTYL)CARBAMATE

Structure Search

SMILES

CC(C)[C@H](NC(=O)N(O)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=VRECTSFAJINQSP-QJANCWQKSA-N

InChI=1S/C36H46N6O6S2/c1-23(2)32(41-35(45)42(47)19-28-21-49-34(39-28)24(3)4)33(44)38-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)40-36(46)48-20-29-18-37-22-50-29/h5-14,18,21-24,27,30-32,43,47H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)/t27-,30-,31-,32-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C36H46N6O6S2
Molecular Weight	722.917
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:47:46 GMT 2023` Edited by `admin` on `Sat Dec 16 09:47:46 GMT 2023`
Record UNII	534ZWA0OMR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THIAZOL-5-YLMETHYL N-((1S,2S,4S)-1-BENZYL-2-HYDROXY-4-(((2S)-2-((HYDROXY-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)-3-METHYL-BUTANOYL)AMINO)-5-PHENYL-PENTYL)CARBAMATE

Common Name

English

RITONAVIR METABOLITE M3

Common Name

English

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

Common Name

English

2,4,7,12-TETRAAZATRIDECAN-13-OIC ACID, 2,10-DIHYDROXY-5-(1-METHYLETHYL)-1-(2-(1-METHYLETHYL)-4-THIAZOLYL)-3,6-DIOXO-8,11-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (5S-(5R*,8R*,10R*,11R*))-

Common Name

English

Code System Code Type Description

CAS

190649-37-7

Created by admin on Sat Dec 16 09:47:46 GMT 2023 , Edited by admin on Sat Dec 16 09:47:46 GMT 2023

PRIMARY

FDA UNII

534ZWA0OMR

Created by admin on Sat Dec 16 09:47:46 GMT 2023 , Edited by admin on Sat Dec 16 09:47:46 GMT 2023

PRIMARY

PUBCHEM

86278280

Created by admin on Sat Dec 16 09:47:46 GMT 2023 , Edited by admin on Sat Dec 16 09:47:46 GMT 2023

PRIMARY

Related Record Type Details


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RITONAVIR

PARENT -> METABOLITE INACTIVE

Interaction Type:

MINOR

Qualification:

FECAL

Amount: