(2S)-N-[(2S)-4-[(2S)-2-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide

Systemtic Name: (2S)-N-[(2S)-4-[(2S)-2-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide Openeye Name: (2S)-N-[(1S)-3-[(2S)-2-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-3-oxo-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]propyl]-2-(quinoline-2-carbonylamino)butanediamide CAS Name: (2S)-N-[(2S)-4-[(2S)-2-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide IUPAC Name: (2S)-N-[(2S)-4-[(2S)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-[4-[3-(trifluoromethyl)phenyl]phenyl]butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide Traditional Name: (2S)-N-[(1S)-3-[(2S)-2-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]carbamoyl]pyrrolidino]-3-keto-1-[4-[3-(trifluoromethyl)phenyl]benzyl]propyl]-2-(quinaldoylamino)succinamide Formula: C42H46F3N7O6 MolecularWeight: 801.85315

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)CC(CC2=CC=C(C=C2)C3=CC(=CC=C3)C(F)(F)F)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C[C@H](CC2=CC=C(C=C2)C3=CC(=CC=C3)C(F)(F)F)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4

InChI

InChI=1S/C42H46F3N7O6/c1-3-24(2)37(38(47)55)51-41(58)34-12-7-19-52(34)36(54)22-30(20-25-13-15-26(16-14-25)28-9-6-10-29(21-28)42(43,44)45)48-40(57)33(23-35(46)53)50-39(56)32-18-17-27-8-4-5-11-31(27)49-32/h4-6,8-11,13-18,21,24,30,33-34,37H,3,7,12,19-20,22-23H2,1-2H3,(H2,46,53)(H2,47,55)(H,48,57)(H,50,56)(H,51,58)/t24-,30-,33-,34-,37-/m0/s1