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Details

Stereochemistry ABSOLUTE
Molecular Formula C34H32FN5O7.2Na
Molecular Weight 687.6251
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of JB-95008

SMILES

[Na+].[Na+].[O-]C(=O)C1=CC(=CC(NC(=O)[C@H](CC2=CC=CC=C2F)NC(=O)C3=C(C=C4NC=NC4=C3)C(=O)NCC5CCCCCC5)=C1)C([O-])=O

InChI

InChIKey=VHAXHRARUCKASM-UJXPALLWSA-L
InChI=1S/C34H34FN5O7.2Na/c35-26-10-6-5-9-20(26)14-29(32(43)39-23-12-21(33(44)45)11-22(13-23)34(46)47)40-31(42)25-16-28-27(37-18-38-28)15-24(25)30(41)36-17-19-7-3-1-2-4-8-19;;/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,41)(H,37,38)(H,39,43)(H,40,42)(H,44,45)(H,46,47);;/q;2*+1/p-2/t29-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C34H32FN5O7
Molecular Weight 641.6456
Charge -2
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 Fri Dec 15 15:49:29 GMT 2023
Edited
by admin
on Fri Dec 15 15:49:29 GMT 2023
Record UNII
55TZM8F95P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
JB-95008
Common Name English
JB95008
Code English
GASTRAZOLE
Common Name English
1,3-BENZENEDICARBOXYLIC ACID, 5-(((2S)-2-(((6-(((CYCLOHEPTYLMETHYL)AMINO)CARBONYL)-1H-BENZIMIDAZOL-5-YL)CARBONYL)AMINO)-3-(2-FLUOROPHENYL)-1-OXOPROPYL)AMINO)-, DISODIUM SALT
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID80235459
Created by admin on Fri Dec 15 15:49:29 GMT 2023 , Edited by admin on Fri Dec 15 15:49:29 GMT 2023
PRIMARY
PUBCHEM
71587829
Created by admin on Fri Dec 15 15:49:29 GMT 2023 , Edited by admin on Fri Dec 15 15:49:29 GMT 2023
PRIMARY
FDA UNII
55TZM8F95P
Created by admin on Fri Dec 15 15:49:29 GMT 2023 , Edited by admin on Fri Dec 15 15:49:29 GMT 2023
PRIMARY
CAS
862583-15-1
Created by admin on Fri Dec 15 15:49:29 GMT 2023 , Edited by admin on Fri Dec 15 15:49:29 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
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ACTIVE MOIETY