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Details

Stereochemistry RACEMIC
Molecular Formula C35H43N7O5
Molecular Weight 641.7598
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-[[2-[[[4-[Imino[[[(1-methylhexyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine ethyl ester

SMILES

CCCCCC(C)OC(=O)NC(=N)C1=CC=C(NCC2=NC3=CC(=CC=C3N2C)C(=O)N(CCC(=O)OCC)C4=NC=CC=C4)C=C1

InChI

InChIKey=QQKCTVSOSHEUDK-UHFFFAOYSA-N
InChI=1S/C35H43N7O5/c1-5-7-8-11-24(3)47-35(45)40-33(36)25-13-16-27(17-14-25)38-23-31-39-28-22-26(15-18-29(28)41(31)4)34(44)42(21-19-32(43)46-6-2)30-12-9-10-20-37-30/h9-10,12-18,20,22,24,38H,5-8,11,19,21,23H2,1-4H3,(H2,36,40,45)

HIDE SMILES / InChI

Molecular Formula C35H43N7O5
Molecular Weight 641.7598
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:47:03 GMT 2023
Edited
by admin
on Sat Dec 16 18:47:03 GMT 2023
Record UNII
5AY9ACC38V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-[[2-[[[4-[Imino[[[(1-methylhexyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine ethyl ester
Systematic Name English
O-(2-HEPTYL) DABIGATRAN ETHYL ESTER
Common Name English
DABIGATRAN IMPURITY E
Common Name English
Ethyl 3-{2-[({4-[N-(heptan-2-yloxycarbonyl)carbamimidoyl]phenyl}amino)methyl]-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido}propanoate
Systematic Name English
Dabigatran heptane-2-yl analog
Common Name English
β-Alanine, N-[[2-[[[4-[imino[[[(1-methylhexyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
Systematic Name English
Code System Code Type Description
FDA UNII
5AY9ACC38V
Created by admin on Sat Dec 16 18:47:03 GMT 2023 , Edited by admin on Sat Dec 16 18:47:03 GMT 2023
PRIMARY
PUBCHEM
163323823
Created by admin on Sat Dec 16 18:47:03 GMT 2023 , Edited by admin on Sat Dec 16 18:47:03 GMT 2023
PRIMARY
CAS
1610758-21-8
Created by admin on Sat Dec 16 18:47:03 GMT 2023 , Edited by admin on Sat Dec 16 18:47:03 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY