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

Systemtic Name: tert-butyl (2S)-2-[[[2-[(2-isoquinolin-3-yl-1H-benzimidazol-4-yl)carbonylamino]-3-phenyl-propanoyl]amino]methyl]piperidine-1-carboxylate Openeye Name: tert-butyl (2S)-2-[[[2-[[2-(3-isoquinolyl)-1H-benzimidazole-4-carbonyl]amino]-3-phenyl-propanoyl]amino]methyl]piperidine-1-carboxylate CAS Name: (2S)-2-[[[2-[[[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 (2S)-2-[[[2-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate Traditional Name: (2S)-2-[[[2-[[2-(3-isoquinolyl)-1H-benzimidazole-4-carbonyl]amino]-3-phenyl-propanoyl]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)N1CCCCC1CNC(=O)C(CC2=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[C@H]1CNC(=O)C(CC2=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)43-19-10-9-16-27(43)23-39-35(45)31(20-24-12-5-4-6-13-24)41-34(44)28-17-11-18-29-32(28)42-33(40-29)30-21-25-14-7-8-15-26(25)22-38-30/h4-8,11-15,17-18,21-22,27,31H,9-10,16,19-20,23H2,1-3H3,(H,39,45)(H,40,42)(H,41,44)/t27-,31?/m0/s1