N3-[(2R,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-naphthalen-2-ylsulfanyl-3-oxidanyl-butan-2-yl]-N1,4-dimethyl-N1-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

Systemtic Name: N3-[(2R,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-naphthalen-2-ylsulfanyl-3-oxidanyl-butan-2-yl]-N1,4-dimethyl-N1-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide Openeye Name: N3-[(1R,2S)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-(2-naphthylsulfanylmethyl)propyl]-N1,4-dimethyl-N1-(2-pyridylmethyl)benzene-1,3-dicarboxamide CAS Name: N3-[(2R,3S)-4-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-(2-naphthalenylthio)butan-2-yl]-N1,4-dimethyl-N1-(2-pyridinylmethyl)benzene-1,3-dicarboxamide IUPAC Name: 3-N-[(2R,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-N,4-dimethyl-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide Traditional Name: N'-[(1R,2S)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-1-[(2-naphthylthio)methyl]propyl]-N,4-dimethyl-N-(2-pyridylmethyl)isophthalamide Formula: C44H55N5O4S MolecularWeight: 750.0036

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=N2)C(=O)NC(CSC3=CC4=CC=CC=C4C=C3)C(CN5CC6CCCCC6CC5C(=O)NC(C)(C)C)O

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=N2)C(=O)N[C@@H](CSC3=CC4=CC=CC=C4C=C3)[C@H](CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O

InChI

InChI=1S/C44H55N5O4S/c1-29-17-18-33(43(53)48(5)26-35-16-10-11-21-45-35)23-37(29)41(51)46-38(28-54-36-20-19-30-12-6-7-13-31(30)22-36)40(50)27-49-25-34-15-9-8-14-32(34)24-39(49)42(52)47-44(2,3)4/h6-7,10-13,16-23,32,34,38-40,50H,8-9,14-15,24-28H2,1-5H3,(H,46,51)(H,47,52)/t32-,34+,38-,39-,40-/m0/s1