4-[[(3-carbamimidoylphenyl)amino]methyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbonylamino]benzoic acid

Systemtic Name: 4-[[(3-carbamimidoylphenyl)amino]methyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbonylamino]benzoic acid Openeye Name: 4-[(3-carbamimidoylanilino)methyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoic acid CAS Name: 4-[(3-carbamimidoylanilino)methyl]-3-[[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[(3-carbamimidoylanilino)methyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoic acid Traditional Name: 4-[(3-amidinoanilino)methyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoic acid Formula: C28H32N6O3 MolecularWeight: 500.59208

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C(=O)O)CNC4=CC=CC(=C4)C(=N)N

Isomeric SMILES

CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C(=O)O)CNC4=CC=CC(=C4)C(=N)N

InChI

InChI=1S/C28H32N6O3/c1-33-12-3-13-34(15-14-33)24-10-8-19(9-11-24)27(35)32-25-17-21(28(36)37)6-7-22(25)18-31-23-5-2-4-20(16-23)26(29)30/h2,4-11,16-17,31H,3,12-15,18H2,1H3,(H3,29,30)(H,32,35)(H,36,37)