2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

Systemtic Name: 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid Openeye Name: 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(isobutylcarbamoyl)benzoic acid CAS Name: 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-[(2-methylpropylamino)-oxomethyl]benzoic acid IUPAC Name: 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid Traditional Name: 2-[2-[2-(4-amidinophenyl)ethynyl]phenyl]-5-(isobutylcarbamoyl)benzoic acid Formula: C27H25N3O3 MolecularWeight: 439.5057

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2C#CC3=CC=C(C=C3)C(=N)N)C(=O)O

Isomeric SMILES

CC(C)CNC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2C#CC3=CC=C(C=C3)C(=N)N)C(=O)O

InChI

InChI=1S/C27H25N3O3/c1-17(2)16-30-26(31)21-13-14-23(24(15-21)27(32)33)22-6-4-3-5-19(22)10-7-18-8-11-20(12-9-18)25(28)29/h3-6,8-9,11-15,17H,16H2,1-2H3,(H3,28,29)(H,30,31)(H,32,33)