Dabigatran ethyl ester

Details

Stereochemistry	ACHIRAL
Molecular Formula	C27H29N7O3
Molecular Weight	499.5643
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCOC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CNC3=CC=C(C=C3)C(N)=N)=N2)C4=NC=CC=C4

InChI

InChIKey=BGLLICFSSKPUMR-UHFFFAOYSA-N

InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)

HIDE SMILES / InChI

Molecular Formula	C27H29N7O3
Molecular Weight	499.5643
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 08:04:38 UTC 2023` Edited by `admin` on `Sat Dec 16 08:04:38 UTC 2023`
Record UNII	KJ4EH9410G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Dabigatran ethyl ester

Common Name

English

BIBR-951

Code

English

Dabigatran etexilate related compound B [USP]

Common Name

English

β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester

Systematic Name

English

Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate

Systematic Name

English

BIBR0951

Code

English

BIBR-951CL

Code

English

Code System Code Type Description

FDA UNII

KJ4EH9410G

Created by admin on Sat Dec 16 08:04:38 UTC 2023 , Edited by admin on Sat Dec 16 08:04:38 UTC 2023

PRIMARY

CAS

429658-95-7

Created by admin on Sat Dec 16 08:04:38 UTC 2023 , Edited by admin on Sat Dec 16 08:04:38 UTC 2023

PRIMARY

EPA CompTox

DTXSID40332231

Created by admin on Sat Dec 16 08:04:38 UTC 2023 , Edited by admin on Sat Dec 16 08:04:38 UTC 2023

PRIMARY

PUBCHEM

446804

Created by admin on Sat Dec 16 08:04:38 UTC 2023 , Edited by admin on Sat Dec 16 08:04:38 UTC 2023

PRIMARY

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