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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H28N2O5
Molecular Weight 436.5002
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MDL-27088

SMILES

[H][C@]12CCC[C@H](N1C(=O)[C@H](CC3=CC=CC=C23)N[C@@H](CCC4=CC=CC=C4)C(O)=O)C(O)=O

InChI

InChIKey=MFPBDCIKVMSRDU-KJJMTIBFSA-N
InChI=1S/C25H28N2O5/c28-23-20(26-19(24(29)30)14-13-16-7-2-1-3-8-16)15-17-9-4-5-10-18(17)21-11-6-12-22(25(31)32)27(21)23/h1-5,7-10,19-22,26H,6,11-15H2,(H,29,30)(H,31,32)/t19-,20-,21+,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H28N2O5
Molecular Weight 436.5002
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 Sat Dec 16 18:16:55 UTC 2023
Edited
by admin
on Sat Dec 16 18:16:55 UTC 2023
Record UNII
YFG7XE25DV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MDL-27088
Code English
PYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACID, 7-(((1S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)-1,2,3,4,6,7,8,12B-OCTAHYDRO-6-OXO-, (4S,7S,12BR)-
Systematic Name English
(4S,7S,12BR)-7-(((1S)-1-CARBOXY-3-PHENYLPROPYL)AMINO)-6-OXO-2,3,4,7,8,12B-HEXAHYDRO-1H-PYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACID
Systematic Name English
MDL27088
Code English
Code System Code Type Description
CAS
111581-85-2
Created by admin on Sat Dec 16 18:16:55 UTC 2023 , Edited by admin on Sat Dec 16 18:16:55 UTC 2023
PRIMARY
EPA CompTox
DTXSID50149690
Created by admin on Sat Dec 16 18:16:55 UTC 2023 , Edited by admin on Sat Dec 16 18:16:55 UTC 2023
PRIMARY
FDA UNII
YFG7XE25DV
Created by admin on Sat Dec 16 18:16:55 UTC 2023 , Edited by admin on Sat Dec 16 18:16:55 UTC 2023
PRIMARY
PUBCHEM
5489408
Created by admin on Sat Dec 16 18:16:55 UTC 2023 , Edited by admin on Sat Dec 16 18:16:55 UTC 2023
PRIMARY PUBCHEM
Related Record Type Details
TARGET -> INHIBITOR
Related Record Type Details
METABOLITE -> PARENT