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

Systemtic Name: 4-[[(3-carbamimidoylphenyl)-[3-(3-methyl-4-pyrrolidin-1-ylcarbonyl-phenyl)prop-2-ynyl]amino]methyl]benzoic acid Openeye Name: 4-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid CAS Name: 4-[[3-carbamimidoyl-N-[3-[3-methyl-4-[oxo(1-pyrrolidinyl)methyl]phenyl]prop-2-ynyl]anilino]methyl]benzoic acid IUPAC Name: 4-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid Traditional Name: 4-[[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=C(C=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=C(C=C2)C(=O)O)C3=CC=CC(=C3)C(=N)N)C(=O)N4CCCC4

InChI

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