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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C#N

Isomeric SMILES

CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C#N

InChI

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