U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C30H39N5O5S
Molecular Weight 581.726
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)-3-METHYL-2-(METHYLCARBAMOYLAMINO)BUTANOYL)AMINO)-5-PHENYL-PENTYL)CARBAMATE

SMILES

CNC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)CC3=CC=CC=C3

InChI

InChIKey=UVQJGJZZUNOHCX-MNUOIFNESA-N
InChI=1S/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1

HIDE SMILES / InChI

Molecular Formula C30H39N5O5S
Molecular Weight 581.726
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 09:47:47 GMT 2023
Edited
by admin
on Sat Dec 16 09:47:47 GMT 2023
Record UNII
65L8ALZ6FJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THIAZOL-5-YLMETHYL N-((1S,2S,4S)-1-BENZYL-2-HYDROXY-4-(((2S)-3-METHYL-2-(METHYLCARBAMOYLAMINO)BUTANOYL)AMINO)-5-PHENYL-PENTYL)CARBAMATE
Systematic Name English
2,4,7,12-TETRAAZATRIDECAN-13-OIC ACID, 10-HYDROXY-5-(1-METHYLETHYL)-3,6-DIOXO-8,11-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (5S-(5R*,8R*,10R*,11R*))-
Common Name English
2,7,10,12-TETRAAZATRIDECANOIC ACID, 4-HYDROXY-9-(1-METHYLETHYL)-8,11-DIOXO-3,6-BIS(PHENYLMETHYL)-, 5-THIAZOLYLMETHYL ESTER, (3S,4S,6S,9S)-
Common Name English
RITONAVIR METABOLITE M11
Common Name English
Code System Code Type Description
CAS
176655-57-5
Created by admin on Sat Dec 16 09:47:47 GMT 2023 , Edited by admin on Sat Dec 16 09:47:47 GMT 2023
PRIMARY
EPA CompTox
DTXSID90735859
Created by admin on Sat Dec 16 09:47:47 GMT 2023 , Edited by admin on Sat Dec 16 09:47:47 GMT 2023
PRIMARY
FDA UNII
65L8ALZ6FJ
Created by admin on Sat Dec 16 09:47:47 GMT 2023 , Edited by admin on Sat Dec 16 09:47:47 GMT 2023
PRIMARY
PUBCHEM
66832582
Created by admin on Sat Dec 16 09:47:47 GMT 2023 , Edited by admin on Sat Dec 16 09:47:47 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
MAJOR
FECAL