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

Systemtic Name: N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanyl-piperidin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]quinoline-2-carboxamide Openeye Name: N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanyl-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide CAS Name: N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-[(tert-butylamino)-oxomethyl]-4-[(4-methyl-2-pyrimidinyl)thio]-1-piperidinyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-quinolinecarboxamide IUPAC Name: N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide Traditional Name: N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-[(4-methylpyrimidin-2-yl)thio]piperidino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinaldamide Formula: C40H51N7O4S MolecularWeight: 725.94244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SC2CCN(C(C2)C(=O)NC(C)(C)C)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O

Isomeric SMILES

CC1=NC(=NC=C1)S[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O

InChI

InChI=1S/C40H51N7O4S/c1-25(2)35(45-36(49)31-17-16-28-14-10-11-15-30(28)43-31)38(51)44-32(22-27-12-8-7-9-13-27)34(48)24-47-21-19-29(52-39-41-20-18-26(3)42-39)23-33(47)37(50)46-40(4,5)6/h7-18,20,25,29,32-35,48H,19,21-24H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32+,33+,34-,35+/m1/s1