3-[[2-[[(4-cyanophenyl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoic acid

Systemtic Name: 3-[[2-[[(4-cyanophenyl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoic acid Openeye Name: 3-[[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoic acid CAS Name: 3-[[[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-oxomethyl]-(2-pyridinyl)amino]propanoic acid IUPAC Name: 3-[[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid Traditional Name: 3-[[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propionic acid Formula: C25H22N6O3 MolecularWeight: 454.48058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1N=C(N2)CNC3=CC=C(C=C3)C#N)C(=O)N(CCC(=O)O)C4=CC=CC=N4

Isomeric SMILES

CC1=C(C=CC2=C1N=C(N2)CNC3=CC=C(C=C3)C#N)C(=O)N(CCC(=O)O)C4=CC=CC=N4

InChI

InChI=1S/C25H22N6O3/c1-16-19(25(34)31(13-11-23(32)33)22-4-2-3-12-27-22)9-10-20-24(16)30-21(29-20)15-28-18-7-5-17(14-26)6-8-18/h2-10,12,28H,11,13,15H2,1H3,(H,29,30)(H,32,33)