1-[(2R,3R)-2-[2,4-bis(fluoranyl)phenyl]-3-[[2-[(1E,3E)-4-(4-cyano-2-fluoranyl-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[4-(aminomethyl)piperidin-1-yl]-4-oxidanylidene-butanoate

Systemtic Name: 1-[(2R,3R)-2-[2,4-bis(fluoranyl)phenyl]-3-[[2-[(1E,3E)-4-(4-cyano-2-fluoranyl-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[4-(aminomethyl)piperidin-1-yl]-4-oxidanylidene-butanoate Openeye Name: 1-[(1R,2R)-2-[[2-[(1E,3E)-4-(4-cyano-2-fluoro-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-ylmethyl)propoxy]carbonyloxyethyl 4-[4-(aminomethyl)-1-piperidyl]-4-oxo-butanoate CAS Name: 4-[4-(aminomethyl)-1-piperidinyl]-4-oxobutanoic acid 1-[[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]thio]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-oxomethoxy]ethyl ester IUPAC Name: 1-[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutanoate Traditional Name: 4-[4-(aminomethyl)piperidino]-4-keto-butyric acid 1-[(1R,2R)-2-[[2-[(1E,3E)-4-(4-cyano-2-fluoro-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]thio]-1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-ylmethyl)propoxy]carbonyloxyethyl ester Formula: C40H45F3N6O8S MolecularWeight: 826.88091

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)OC(=O)OC(C)OC(=O)CCC(=O)N3CCC(CC3)CN)SC4COC(OC4)C=CC=CC5=C(C=C(C=C5)C#N)F

Isomeric SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)OC(=O)OC(C)OC(=O)CCC(=O)N3CCC(CC3)CN)SC4COC(OC4)/C=C/C=C/C5=C(C=C(C=C5)C#N)F

InChI

InChI=1S/C40H45F3N6O8S/c1-26(58-32-21-53-38(54-22-32)6-4-3-5-30-8-7-29(20-45)17-34(30)42)40(23-49-25-46-24-47-49,33-10-9-31(41)18-35(33)43)57-39(52)56-27(2)55-37(51)12-11-36(50)48-15-13-28(19-44)14-16-48/h3-10,17-18,24-28,32,38H,11-16,19,21-23,44H2,1-2H3/b5-3+,6-4+/t26-,27?,32?,38?,40-/m1/s1