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

Details

Stereochemistry ABSOLUTE
Molecular Formula C40H48Cl2N4O7
Molecular Weight 767.738
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AVE-5883 (R)-ISOMER

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N4CCN(CC(O)=O)CC4)C5=CC=CC=C5)(C2)C6=CC(Cl)=C(Cl)C=C6

InChI

InChIKey=SGEPHOCXOUDKRF-KDXMTYKHSA-N
InChI=1S/C40H48Cl2N4O7/c1-51-33-23-28(24-34(52-2)36(33)53-3)37(49)46-18-12-39(27-46,30-9-10-31(41)32(42)25-30)11-15-43-16-13-40(14-17-43,29-7-5-4-6-8-29)38(50)45-21-19-44(20-22-45)26-35(47)48/h4-10,23-25H,11-22,26-27H2,1-3H3,(H,47,48)/t39-/m0/s1

HIDE SMILES / InChI

Molecular Formula C40H48Cl2N4O7
Molecular Weight 767.738
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 Sat Dec 16 11:49:57 UTC 2023
Edited
by admin
on Sat Dec 16 11:49:57 UTC 2023
Record UNII
4CQ5ZXK5FB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AVE-5883 (R)-ISOMER
Common Name English
1-PIPERAZINEACETIC ACID, 4-((1-(2-((3R)-3-(3,4-DICHLOROPHENYL)-1-(3,4,5-TRIMETHOXYBENZOYL)-3-PYRROLIDINYL)ETHYL)-4-PHENYL-4-PIPERIDINYL)CARBONYL)-
Systematic Name English
2-(4-(1-(2-((3R)-3-(3,4-DICHLOROPHENYL)-1-(3,4,5-TRIMETHOXYBENZOYL)PYRROLIDIN-3-YL)ETHYL)-4-PHENYL-PIPERIDINE-4-CARBONYL)PIPERAZIN-1-YL)ACETIC ACID
Systematic Name English
4-((1-(2-((3R)-3-(3,4-DICHLOROPHENYL)-1-(3,4,5-TRIMETHOXYBENZOYL)-3-PYRROLIDINYL)ETHYL)-4-PHENYL-4-PIPERIDINYL)CARBONYL)-1-PIPERAZINEACETIC ACID
Systematic Name English
Code System Code Type Description
CAS
209666-36-4
Created by admin on Sat Dec 16 11:49:57 UTC 2023 , Edited by admin on Sat Dec 16 11:49:57 UTC 2023
PRIMARY
FDA UNII
4CQ5ZXK5FB
Created by admin on Sat Dec 16 11:49:57 UTC 2023 , Edited by admin on Sat Dec 16 11:49:57 UTC 2023
PRIMARY
PUBCHEM
9832287
Created by admin on Sat Dec 16 11:49:57 UTC 2023 , Edited by admin on Sat Dec 16 11:49:57 UTC 2023
PRIMARY
Related Record Type Details
RACEMATE -> ENANTIOMER
Related Record Type Details
ACTIVE MOIETY