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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 Dabigatran etexilate isopropyl ester

SMILES

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

InChI

InChIKey=IVRRXRHFMPACFO-UHFFFAOYSA-N
InChI=1S/C35H43N7O5/c1-5-6-7-10-21-46-35(45)40-33(36)25-12-15-27(16-13-25)38-23-31-39-28-22-26(14-17-29(28)41(31)4)34(44)42(30-11-8-9-19-37-30)20-18-32(43)47-24(2)3/h8-9,11-17,19,22,24,38H,5-7,10,18,20-21,23H2,1-4H3,(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 18:38:51 GMT 2023
Edited
by admin
on Sat Dec 16 18:38:51 GMT 2023
Record UNII
3J3W5JL2HD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Dabigatran etexilate isopropyl ester
Common Name English
DABIGATRAN ETEXILATE ISOPROPYL ESTER ANALOG
Common Name English
DABIGATRAN ETEXILATE IMPURITY 1
Common Name English
.BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, 1-METHYLETHYL ESTER
Systematic Name English
Isopropyl 3-{2-[({4-[N-(hexyloxycarbonyl)carbamimidoyl]phenyl}amino)methyl]-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido}propanoate
Systematic Name English
Code System Code Type Description
PUBCHEM
123592182
Created by admin on Sat Dec 16 18:38:51 GMT 2023 , Edited by admin on Sat Dec 16 18:38:51 GMT 2023
PRIMARY
FDA UNII
3J3W5JL2HD
Created by admin on Sat Dec 16 18:38:51 GMT 2023 , Edited by admin on Sat Dec 16 18:38:51 GMT 2023
PRIMARY
CAS
1610758-19-4
Created by admin on Sat Dec 16 18:38:51 GMT 2023 , Edited by admin on Sat Dec 16 18:38:51 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY