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

Details

Stereochemistry ACHIRAL
Molecular Formula C35H43N7O5
Molecular Weight 641.7598
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, PROPYL ESTER

SMILES

CCCCCCOC(=O)NC(=N)C1=CC=C(NCC2=NC3=CC(=CC=C3N2C)C(=O)N(CCC(=O)OCCC)C4=NC=CC=C4)C=C1

InChI

InChIKey=SLPCJXCFBRGFMX-UHFFFAOYSA-N
InChI=1S/C35H43N7O5/c1-4-6-7-10-22-47-35(45)40-33(36)25-12-15-27(16-13-25)38-24-31-39-28-23-26(14-17-29(28)41(31)3)34(44)42(30-11-8-9-19-37-30)20-18-32(43)46-21-5-2/h8-9,11-17,19,23,38H,4-7,10,18,20-22,24H2,1-3H3,(H2,36,40,45)

HIDE SMILES / InChI

Molecular Formula C35H43N7O5
Molecular Weight 641.7598
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:56:46 GMT 2023
Edited
by admin
on Sat Dec 16 18:56:46 GMT 2023
Record UNII
KB3BB67DU4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, PROPYL ESTER
Systematic Name English
DABIGATRAN IMPURITY 10
Common Name English
Code System Code Type Description
FDA UNII
KB3BB67DU4
Created by admin on Sat Dec 16 18:56:47 GMT 2023 , Edited by admin on Sat Dec 16 18:56:47 GMT 2023
PRIMARY
PUBCHEM
118888888
Created by admin on Sat Dec 16 18:56:47 GMT 2023 , Edited by admin on Sat Dec 16 18:56:47 GMT 2023
PRIMARY PUBCHEM
CAS
1304574-20-6
Created by admin on Sat Dec 16 18:56:47 GMT 2023 , Edited by admin on Sat Dec 16 18:56:47 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY