3-[[3-[(4-carbamimidoylphenyl)-(methylamino)methyl]-1-methyl-2H-benzimidazol-5-yl]oxycarbonyl-phenyl-amino]propanoic acid

Systemtic Name: 3-[[3-[(4-carbamimidoylphenyl)-(methylamino)methyl]-1-methyl-2H-benzimidazol-5-yl]oxycarbonyl-phenyl-amino]propanoic acid Openeye Name: 3-[N-[[3-[(4-carbamimidoylphenyl)-(methylamino)methyl]-1-methyl-2H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid CAS Name: 3-(N-[[3-[(4-carbamimidoylphenyl)-(methylamino)methyl]-1-methyl-2H-benzimidazol-5-yl]oxy-oxomethyl]anilino)propanoic acid IUPAC Name: 3-[N-[[3-[(4-carbamimidoylphenyl)-(methylamino)methyl]-1-methyl-2H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid Traditional Name: 3-[N-[[3-[(4-amidinophenyl)-(methylamino)methyl]-1-methyl-2H-benzimidazol-5-yl]oxycarbonyl]anilino]propionic acid Formula: C27H30N6O4 MolecularWeight: 502.5649

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Descriptors Computed from Structure

Canonical SMILES:

CNC(C1=CC=C(C=C1)C(=N)N)N2CN(C3=C2C=C(C=C3)OC(=O)N(CCC(=O)O)C4=CC=CC=C4)C

Isomeric SMILES

CNC(C1=CC=C(C=C1)C(=N)N)N2CN(C3=C2C=C(C=C3)OC(=O)N(CCC(=O)O)C4=CC=CC=C4)C

InChI

InChI=1S/C27H30N6O4/c1-30-26(19-10-8-18(9-11-19)25(28)29)33-17-31(2)22-13-12-21(16-23(22)33)37-27(36)32(15-14-24(34)35)20-6-4-3-5-7-20/h3-13,16,26,30H,14-15,17H2,1-2H3,(H3,28,29)(H,34,35)