Molecule ID: 71306359

IUPAC Name: N-[3-(4-aminobutylamino)-3-oxopropyl]-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide

Description: The molecule is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has a role as a hapten and an immunogen. It derives from a dabigatran and a putrescine.

SMILES: Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(O)=NCCCCN)c3ccccn3)ccc21

SELFIES: [C][N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][=N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][Branch1][C][O][=N][C][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring2][#Branch1]

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)

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: 1.2