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

Details

Stereochemistry ABSOLUTE
Molecular Formula C33H35N3O5
Molecular Weight 553.6481
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate, (R)-

SMILES

CC1=CC(C)=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@H](CNC(=O)OC(C)(C)C)C(=O)NC3=CC4=C(C=C3)C=NC=C4

InChI

InChIKey=SGFXAHNZJCLVFE-LJAQVGFWSA-N
InChI=1S/C33H35N3O5/c1-21-6-13-28(22(2)16-21)31(38)40-20-23-7-9-24(10-8-23)29(19-35-32(39)41-33(3,4)5)30(37)36-27-12-11-26-18-34-15-14-25(26)17-27/h6-18,29H,19-20H2,1-5H3,(H,35,39)(H,36,37)/t29-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
(R)-4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
Preferred Name English
4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate, (R)-
Systematic Name English
[4-[(1R)-1-[[[(1,1-Dimethylethoxy)carbonyl]amino]methyl]-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl 2,4-dimethylbenzoate
Systematic Name English
Benzoic acid, 2,4-dimethyl-, [4-[(1R)-1-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl ester
Systematic Name English
Code System Code Type Description
FDA UNII
6MGQ5NNR48
Created by admin on Wed Apr 02 19:09:05 GMT 2025 , Edited by admin on Wed Apr 02 19:09:05 GMT 2025
PRIMARY
CAS
1253955-20-2
Created by admin on Wed Apr 02 19:09:05 GMT 2025 , Edited by admin on Wed Apr 02 19:09:05 GMT 2025
PRIMARY
PUBCHEM
66613359
Created by admin on Wed Apr 02 19:09:05 GMT 2025 , Edited by admin on Wed Apr 02 19:09:05 GMT 2025
PRIMARY