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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, (S)-

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-GDLZYMKVSA-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-/m1/s1

HIDE SMILES / InChI

Molecular Formula C33H35N3O5
Molecular Weight 553.6481
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:48:52 GMT 2025
Edited
by admin
on Wed Apr 02 19:48:52 GMT 2025
Record UNII
4SLT9MPV5U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate, (S)-
Systematic Name English
(S)-4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
Preferred Name English
[4-[(1S)-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-[(1S)-1-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl ester
Systematic Name English
Code System Code Type Description
PUBCHEM
66613838
Created by admin on Wed Apr 02 19:48:52 GMT 2025 , Edited by admin on Wed Apr 02 19:48:52 GMT 2025
PRIMARY
FDA UNII
4SLT9MPV5U
Created by admin on Wed Apr 02 19:48:52 GMT 2025 , Edited by admin on Wed Apr 02 19:48:52 GMT 2025
PRIMARY
CAS
1253955-19-9
Created by admin on Wed Apr 02 19:48:52 GMT 2025 , Edited by admin on Wed Apr 02 19:48:52 GMT 2025
PRIMARY