tert-butyl 3-[[[(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)carbonylamino]-(3-phenylpropanoyl)amino]methyl]piperidine-1-carboxylate

Systemtic Name: tert-butyl 3-[[[(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)carbonylamino]-(3-phenylpropanoyl)amino]methyl]piperidine-1-carboxylate Openeye Name: tert-butyl 3-[[[[2-(3-isoquinolyl)-1H-benzimidazole-4-carbonyl]amino]-(3-phenylpropanoyl)amino]methyl]piperidine-1-carboxylate CAS Name: 3-[[[[[2-(3-isoquinolinyl)-1H-benzimidazol-4-yl]-oxomethyl]amino]-(1-oxo-3-phenylpropyl)amino]methyl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]-(3-phenylpropanoyl)amino]methyl]piperidine-1-carboxylate Traditional Name: 3-[[hydrocinnamoyl-[[2-(3-isoquinolyl)-1H-benzimidazole-4-carbonyl]amino]amino]methyl]piperidine-1-carboxylic acid tert-butyl ester Formula: C37H40N6O4 MolecularWeight: 632.7513

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC(C1)CN(C(=O)CCC2=CC=CC=C2)NC(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC6=CC=CC=C6C=N5

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCC(C1)CN(C(=O)CCC2=CC=CC=C2)NC(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC6=CC=CC=C6C=N5

InChI

InChI=1S/C37H40N6O4/c1-37(2,3)47-36(46)42-20-10-13-26(23-42)24-43(32(44)19-18-25-11-5-4-6-12-25)41-35(45)29-16-9-17-30-33(29)40-34(39-30)31-21-27-14-7-8-15-28(27)22-38-31/h4-9,11-12,14-17,21-22,26H,10,13,18-20,23-24H2,1-3H3,(H,39,40)(H,41,45)