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

Details

Stereochemistry ABSOLUTE
Molecular Formula C32H39N3O7
Molecular Weight 577.668
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AP-22161

SMILES

CC(=O)N[C@@H](CC1=CC=C(C(O)=O)C(C=O)=C1)C(=O)N[C@H]2CCCCC3=CC(OCC4CCCCC4)=C(C=C23)C(N)=O

InChI

InChIKey=MXUORUPLQRGMFJ-NSOVKSMOSA-N
InChI=1S/C32H39N3O7/c1-19(37)34-28(14-21-11-12-24(32(40)41)23(13-21)17-36)31(39)35-27-10-6-5-9-22-15-29(26(30(33)38)16-25(22)27)42-18-20-7-3-2-4-8-20/h11-13,15-17,20,27-28H,2-10,14,18H2,1H3,(H2,33,38)(H,34,37)(H,35,39)(H,40,41)/t27-,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H39N3O7
Molecular Weight 577.668
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:55:54 GMT 2025
Edited
by admin
on Mon Mar 31 21:55:54 GMT 2025
Record UNII
G7VE62573J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AP-22161
Common Name English
BENZOIC ACID, 4-((2S)-2-(ACETYLAMINO)-3-(((5S)-3-(AMINOCARBONYL)-2-(CYCLOHEXYLMETHOXY)-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5-YL)AMINO)-3-OXOPROPYL)-2-FORMYL-
Preferred Name English
Code System Code Type Description
CAS
268741-42-0
Created by admin on Mon Mar 31 21:55:54 GMT 2025 , Edited by admin on Mon Mar 31 21:55:54 GMT 2025
PRIMARY
FDA UNII
G7VE62573J
Created by admin on Mon Mar 31 21:55:54 GMT 2025 , Edited by admin on Mon Mar 31 21:55:54 GMT 2025
PRIMARY
PUBCHEM
9959891
Created by admin on Mon Mar 31 21:55:54 GMT 2025 , Edited by admin on Mon Mar 31 21:55:54 GMT 2025
PRIMARY
Related Record Type Details
ACTIVE MOIETY