N-[(2S)-1-[[(2R)-1-[(2S)-2-(tert-butylcarbamoyl)-2-pyrimidin-2-ylsulfanyl-piperidin-1-yl]-2-oxidanyl-4-phenyl-butyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]quinoline-2-carboxamide

Systemtic Name: N-[(2S)-1-[[(2R)-1-[(2S)-2-(tert-butylcarbamoyl)-2-pyrimidin-2-ylsulfanyl-piperidin-1-yl]-2-oxidanyl-4-phenyl-butyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]quinoline-2-carboxamide Openeye Name: N-[(1S)-1-[[(2R)-1-[(2S)-2-(tert-butylcarbamoyl)-2-pyrimidin-2-ylsulfanyl-1-piperidyl]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide CAS Name: N-[(2S)-1-[[(2R)-1-[(2S)-2-[(tert-butylamino)-oxomethyl]-2-(2-pyrimidinylthio)-1-piperidinyl]-2-hydroxy-4-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-quinolinecarboxamide IUPAC Name: N-[(2S)-1-[[(2R)-1-[(2S)-2-(tert-butylcarbamoyl)-2-pyrimidin-2-ylsulfanylpiperidin-1-yl]-2-hydroxy-4-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide Traditional Name: N-[(1S)-1-[[(2R)-1-[(2S)-2-(tert-butylcarbamoyl)-2-(2-pyrimidylthio)piperidino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]quinaldamide Formula: C39H49N7O4S MolecularWeight: 711.91586

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C(CCC1=CC=CC=C1)O)N2CCCCC2(C(=O)NC(C)(C)C)SC3=NC=CC=N3)NC(=O)C4=NC5=CC=CC=C5C=C4

Isomeric SMILES

CC(C)[C@@H](C(=O)NC([C@@H](CCC1=CC=CC=C1)O)N2CCCC[C@@]2(C(=O)NC(C)(C)C)SC3=NC=CC=N3)NC(=O)C4=NC5=CC=CC=C5C=C4

InChI

InChI=1S/C39H49N7O4S/c1-26(2)32(43-34(48)30-20-19-28-16-9-10-17-29(28)42-30)35(49)44-33(31(47)21-18-27-14-7-6-8-15-27)46-25-12-11-22-39(46,36(50)45-38(3,4)5)51-37-40-23-13-24-41-37/h6-10,13-17,19-20,23-24,26,31-33,47H,11-12,18,21-22,25H2,1-5H3,(H,43,48)(H,44,49)(H,45,50)/t31-,32+,33?,39+/m1/s1