N-[1-[2-(tert-butylcarbamoyl)-2-pyridin-4-ylsulfanyl-piperidin-1-yl]-2-oxidanyl-4-phenyl-butyl]-2-(quinolin-2-ylcarbonylamino)butanediamide

Systemtic Name: N-[1-[2-(tert-butylcarbamoyl)-2-pyridin-4-ylsulfanyl-piperidin-1-yl]-2-oxidanyl-4-phenyl-butyl]-2-(quinolin-2-ylcarbonylamino)butanediamide Openeye Name: N-[1-[2-(tert-butylcarbamoyl)-2-(4-pyridylsulfanyl)-1-piperidyl]-2-hydroxy-4-phenyl-butyl]-2-(quinoline-2-carbonylamino)butanediamide CAS Name: N-[1-[2-[(tert-butylamino)-oxomethyl]-2-(pyridin-4-ylthio)-1-piperidinyl]-2-hydroxy-4-phenylbutyl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide IUPAC Name: N-[1-[2-(tert-butylcarbamoyl)-2-pyridin-4-ylsulfanylpiperidin-1-yl]-2-hydroxy-4-phenylbutyl]-2-(quinoline-2-carbonylamino)butanediamide Traditional Name: N-[1-[2-(tert-butylcarbamoyl)-2-(4-pyridylthio)piperidino]-2-hydroxy-4-phenyl-butyl]-2-(quinaldoylamino)succinamide Formula: C39H47N7O5S MolecularWeight: 725.89938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1(CCCCN1C(C(CCC2=CC=CC=C2)O)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)SC5=CC=NC=C5

Isomeric SMILES

CC(C)(C)NC(=O)C1(CCCCN1C(C(CCC2=CC=CC=C2)O)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)SC5=CC=NC=C5

InChI

InChI=1S/C39H47N7O5S/c1-38(2,3)45-37(51)39(52-28-19-22-41-23-20-28)21-9-10-24-46(39)34(32(47)18-15-26-11-5-4-6-12-26)44-36(50)31(25-33(40)48)43-35(49)30-17-16-27-13-7-8-14-29(27)42-30/h4-8,11-14,16-17,19-20,22-23,31-32,34,47H,9-10,15,18,21,24-25H2,1-3H3,(H2,40,48)(H,43,49)(H,44,50)(H,45,51)