4-[[(4-carbamimidoylphenyl)amino]methyl]-5-(2-methylpropylcarbamoyl)-2-pyridin-3-yl-benzoic acid

Systemtic Name: 4-[[(4-carbamimidoylphenyl)amino]methyl]-5-(2-methylpropylcarbamoyl)-2-pyridin-3-yl-benzoic acid Openeye Name: 4-[(4-carbamimidoylanilino)methyl]-5-(isobutylcarbamoyl)-2-(3-pyridyl)benzoic acid CAS Name: 4-[(4-carbamimidoylanilino)methyl]-5-[(2-methylpropylamino)-oxomethyl]-2-(3-pyridinyl)benzoic acid IUPAC Name: 4-[(4-carbamimidoylanilino)methyl]-5-(2-methylpropylcarbamoyl)-2-pyridin-3-ylbenzoic acid Traditional Name: 4-[(4-amidinoanilino)methyl]-5-(isobutylcarbamoyl)-2-(3-pyridyl)benzoic acid Formula: C25H27N5O3 MolecularWeight: 445.51358

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)C1=C(C=C(C(=C1)C(=O)O)C2=CN=CC=C2)CNC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC(C)CNC(=O)C1=C(C=C(C(=C1)C(=O)O)C2=CN=CC=C2)CNC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C25H27N5O3/c1-15(2)12-30-24(31)21-11-22(25(32)33)20(17-4-3-9-28-13-17)10-18(21)14-29-19-7-5-16(6-8-19)23(26)27/h3-11,13,15,29H,12,14H2,1-2H3,(H3,26,27)(H,30,31)(H,32,33)