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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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