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Details

Stereochemistry ABSOLUTE
Molecular Formula C37H50N6O7
Molecular Weight 690.8289
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl {(5S,10S,11S,14S)-11-benzyl-5-(tert-butyl)-10-hydroxy-15-methyl-3,6,13-trioxo-8-[4-(pyridin-2-yl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate

SMILES

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

InChI

InChIKey=JFYUUFVUMXSOIH-RTNMLALUSA-N
InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)42-43(22-26-16-18-27(19-17-26)28-15-11-12-20-38-28)23-30(44)29(21-25-13-9-8-10-14-25)39-34(46)32(37(3,4)5)41-36(48)50-7/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,46)(H,40,47)(H,41,48)(H,42,45)/t29-,30-,31-,32+/m0/s1

HIDE SMILES / InChI

Molecular Formula C37H50N6O7
Molecular Weight 690.8289
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 19:48:36 GMT 2025
Edited
by admin
on Wed Apr 02 19:48:36 GMT 2025
Record UNII
X79K9B7G6A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Atazanavir valine analog
Preferred Name English
Methyl {(5S,10S,11S,14S)-11-benzyl-5-(tert-butyl)-10-hydroxy-15-methyl-3,6,13-trioxo-8-[4-(pyridin-2-yl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate
Systematic Name English
Atazanavir valine analog {USP IMPURITY]
Common Name English
2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-8-hydroxy-12-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)-
Systematic Name English
Code System Code Type Description
PUBCHEM
467989
Created by admin on Wed Apr 02 19:48:37 GMT 2025 , Edited by admin on Wed Apr 02 19:48:37 GMT 2025
PRIMARY
FDA UNII
X79K9B7G6A
Created by admin on Wed Apr 02 19:48:37 GMT 2025 , Edited by admin on Wed Apr 02 19:48:37 GMT 2025
PRIMARY
CAS
198904-34-6
Created by admin on Wed Apr 02 19:48:37 GMT 2025 , Edited by admin on Wed Apr 02 19:48:37 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY