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N-(4-aminobutyl)dabigatranamide

Go to external page http://purl.obolibrary.org/obo/CHEBI_73197

The monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine.

Term info

Label

N-(4-aminobutyl)dabigatranamide

Synonyms
  • N-{3-[(4-aminobutyl)amino]-3-oxopropyl}-2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
database cross reference
Subsets

3_STAR

IUPAC NAME
N-{3-[(4-aminobutyl)amino]-3-oxopropyl}-2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide [ IUPAC ]

charge

0

formula

C29H35N9O2

has obo namespace

chebi_ontology

has related synonym

dabigatran hapten

id

CHEBI:73197

inchi

InChI=1S/C29H35N9O2/c1-37-24-12-9-21(18-23(24)36-26(37)19-35-22-10-7-20(8-11-22)28(31)32)29(40)38(25-6-2-4-15-33-25)17-13-27(39)34-16-5-3-14-30/h2,4,6-12,15,18,35H,3,5,13-14,16-17,19,30H2,1H3,(H3,31,32)(H,34,39)

inchikey

YPNOCNAUIHBZMA-UHFFFAOYSA-N

mass

541.64730

monoisotopicmass

541.29137

smiles

Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(=O)NCCCCN)c1ccccn1