(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide; N-[4-chloranyl-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-furan-3-carbothioamide

Systemtic Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide; N-[4-chloranyl-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-furan-3-carbothioamide Openeye Name: (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; N-[3-[(E)-tert-butoxyiminomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carbothioamide CAS Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide; N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-3-furancarbothioamide IUPAC Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide; N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide Traditional Name: (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinaldoylamino)succinamide; N-[3-[(E)-tert-butyloximinomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carbothioamide Formula: C55H69ClN8O7S MolecularWeight: 1021.70376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C=NOC(C)(C)C.CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

Isomeric SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OC(C)(C)C.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

InChI

InChI=1S/C38H50N6O5.C17H19ClN2O2S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);5-10H,1-4H3,(H,20,23)/b;19-10+/t26-,27+,30-,31-,32-,33+;/m0./s1