methyl 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

Systemtic Name: methyl 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate Openeye Name: methyl 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(isobutylcarbamoyl)benzoate CAS Name: 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-[(2-methylpropylamino)-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[2-[2-(4-carbamimidoylphenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate Traditional Name: 2-[2-[2-(4-amidinophenyl)ethynyl]phenyl]-5-(isobutylcarbamoyl)benzoic acid methyl ester Formula: C28H27N3O3 MolecularWeight: 453.53228

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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)OC

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)OC

InChI

InChI=1S/C28H27N3O3/c1-18(2)17-31-27(32)22-14-15-24(25(16-22)28(33)34-3)23-7-5-4-6-20(23)11-8-19-9-12-21(13-10-19)26(29)30/h4-7,9-10,12-16,18H,17H2,1-3H3,(H3,29,30)(H,31,32)