3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-cyclopropyl-benzimidazol-5-yl]carbonyl-phenyl-amino]propanoic acid

Systemtic Name: 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-cyclopropyl-benzimidazol-5-yl]carbonyl-phenyl-amino]propanoic acid Openeye Name: 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-cyclopropyl-benzimidazole-5-carbonyl]anilino)propanoic acid CAS Name: 3-(N-[[2-[(4-carbamimidoylanilino)methyl]-1-cyclopropyl-5-benzimidazolyl]-oxomethyl]anilino)propanoic acid IUPAC Name: 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-cyclopropylbenzimidazole-5-carbonyl]anilino)propanoic acid Traditional Name: 3-(N-[2-[(4-amidinoanilino)methyl]-1-cyclopropyl-benzimidazole-5-carbonyl]anilino)propionic acid Formula: C28H28N6O3 MolecularWeight: 496.56032

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1N2C3=C(C=C(C=C3)C(=O)N(CCC(=O)O)C4=CC=CC=C4)N=C2CNC5=CC=C(C=C5)C(=N)N

Isomeric SMILES

C1CC1N2C3=C(C=C(C=C3)C(=O)N(CCC(=O)O)C4=CC=CC=C4)N=C2CNC5=CC=C(C=C5)C(=N)N

InChI

InChI=1S/C28H28N6O3/c29-27(30)18-6-9-20(10-7-18)31-17-25-32-23-16-19(8-13-24(23)34(25)22-11-12-22)28(37)33(15-14-26(35)36)21-4-2-1-3-5-21/h1-10,13,16,22,31H,11-12,14-15,17H2,(H3,29,30)(H,35,36)