3-[[(3-carbamimidoylphenyl)-[3-(3-methyl-4-pyrrolidin-1-ylcarbonyl-phenyl)prop-2-ynyl]amino]methyl]benzoic acid

Systemtic Name: 3-[[(3-carbamimidoylphenyl)-[3-(3-methyl-4-pyrrolidin-1-ylcarbonyl-phenyl)prop-2-ynyl]amino]methyl]benzoic acid Openeye Name: 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid CAS Name: 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-[oxo(1-pyrrolidinyl)methyl]phenyl]prop-2-ynyl]anilino]methyl]benzoic acid IUPAC Name: 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid Traditional Name: 3-[[3-amidino-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid Formula: C30H30N4O3 MolecularWeight: 494.5842

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C#CCN(CC2=CC=CC(=C2)C(=O)O)C3=CC=CC(=C3)C(=N)N)C(=O)N4CCCC4

Isomeric SMILES

CC1=C(C=CC(=C1)C#CCN(CC2=CC=CC(=C2)C(=O)O)C3=CC=CC(=C3)C(=N)N)C(=O)N4CCCC4

InChI

InChI=1S/C30H30N4O3/c1-21-17-22(12-13-27(21)29(35)33-14-2-3-15-33)8-6-16-34(26-11-5-9-24(19-26)28(31)32)20-23-7-4-10-25(18-23)30(36)37/h4-5,7,9-13,17-19H,2-3,14-16,20H2,1H3,(H3,31,32)(H,36,37)