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

Details

Stereochemistry ABSOLUTE
Molecular Formula C37H50N6O6
Molecular Weight 674.8295
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl [(S)-1-{[(2S,3S)-4-{2-[(S)-2-formamido-3,3-dimethylbutanoyl]-1-[4-(pyridin-2-yl)benzyl]hydrazineyl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate

SMILES

COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@@H](NC=O)C(C)(C)C)C(C)(C)C

InChI

InChIKey=OXBIHCQZENAVMX-GASGPIRDSA-N
InChI=1S/C37H50N6O6/c1-36(2,3)31(39-24-44)34(47)42-43(22-26-16-18-27(19-17-26)28-15-11-12-20-38-28)23-30(45)29(21-25-13-9-8-10-14-25)40-33(46)32(37(4,5)6)41-35(48)49-7/h8-20,24,29-32,45H,21-23H2,1-7H3,(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t29-,30-,31+,32+/m0/s1

HIDE SMILES / InChI

Molecular Formula C37H50N6O6
Molecular Weight 674.8295
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 Wed Apr 02 19:33:51 GMT 2025
Edited
by admin
on Wed Apr 02 19:33:51 GMT 2025
Record UNII
LV352RXS28
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Methyl [(S)-1-{[(2S,3S)-4-{2-[(S)-2-formamido-3,3-dimethylbutanoyl]-1-[4-(pyridin-2-yl)benzyl]hydrazineyl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Systematic Name English
Atazanavir formyl analog
Preferred Name English
Atazanavir formyl analog [USP IMPURITY]
Common Name English
Code System Code Type Description
FDA UNII
LV352RXS28
Created by admin on Wed Apr 02 19:33:51 GMT 2025 , Edited by admin on Wed Apr 02 19:33:51 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY