2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

Systemtic Name: 2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid Openeye Name: 2-[2-[[(5-carbamimidoyl-2-pyridyl)amino]methyl]-4-vinyl-phenyl]-5-(isobutylcarbamoyl)benzoic acid CAS Name: 2-[2-[[(5-carbamimidoyl-2-pyridinyl)amino]methyl]-4-ethenylphenyl]-5-[(2-methylpropylamino)-oxomethyl]benzoic acid IUPAC Name: 2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid Traditional Name: 2-[2-[[(5-amidino-2-pyridyl)amino]methyl]-4-vinyl-phenyl]-5-(isobutylcarbamoyl)benzoic acid Formula: C27H29N5O3 MolecularWeight: 471.55086

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H29N5O3/c1-4-17-5-8-21(20(11-17)15-31-24-10-7-19(14-30-24)25(28)29)22-9-6-18(12-23(22)27(34)35)26(33)32-13-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H3,28,29)(H,30,31)(H,32,33)(H,34,35)