sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate

C69H65F6N8NaO16S2 — CID 158139795

About sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate

sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate (PubChem CID 158139795) has the molecular formula C69H65F6N8NaO16S2 and a molecular weight of 1463.43 g/mol. Its IUPAC name is sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate.

Molecular Properties

• Compound Name: sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate
• PubChem CID: 158139795
• Molecular Formula: C69H65F6N8NaO16S2
• Molecular Weight: 1463.43 g/mol
• Exact Mass: 1462.38
• IUPAC Name: sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate
• SMILES: C=CCOC(=O)CCC(=O)OCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1.C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)COC(=O)CCC(=O)[O-])c1ccc(F)cc1F.[Na+]
• InChI: InChI=1S/C36H35F3N4O8S.C33H31F3N4O8S.Na/c1-3-14-47-32(44)12-13-33(45)48-20-34(46)51-36(21-43-23-41-22-42-43,29-11-10-27(37)16-31(29)39)24(2)52-28-18-49-35(50-19-28)7-5-4-6-26-9-8-25(17-40)15-30(26)38;1-21(49-25-15-46-32(47-16-25)5-3-2-4-23-7-6-22(14-37)12-27(23)35)33(18-40-20-38-19-39-40,26-9-8-24(34)13-28(26)36)48-31(44)17-45-30(43)11-10-29(41)42;/h3-11,15-16,22-24,28,35H,1,12-14,18-21H2,2H3;2-9,12-13,19-21,25,32H,10-11,15-18H2,1H3,(H,41,42);/q;;+1/p-1/b6-4+,7-5+;4-2+,5-3+;/t24-,28?,35?,36-;21-,25?,32?,33-;/m11./s1
• InChIKey: FTUITXBJVOPSAN-AMCHFPOOSA-M
• XLogP: 5.41
• TPSA: 317.55 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.43
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate?

The IUPAC name of sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate (CID 158139795) is sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate.

What is the SMILES notation for sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate?

The canonical SMILES for sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)OCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1.C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)COC(=O)CCC(=O)[O-])c1ccc(F)cc1F.[Na+].

What is the InChIKey of sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate?

The InChIKey is FTUITXBJVOPSAN-AMCHFPOOSA-M. The full InChI is InChI=1S/C36H35F3N4O8S.C33H31F3N4O8S.Na/c1-3-14-47-32(44)12-13-33(45)48-20-34(46)51-36(21-43-23-41-22-42-43,29-11-10-27(37)16-31(29)39)24(2)52-28-18-49-35(50-19-28)7-5-4-6-26-9-8-25(17-40)15-30(26)38;1-21(49-25-15-46-32(47-16-25)5-3-2-4-23-7-6-22(14-37)12-27(23)35)33(18-40-20-38-19-39-40,26-9-8-24(34)13-28(26)36)48-31(44)17-45-30(43)11-10-29(41)42;/h3-11,15-16,22-24,28,35H,1,12-14,18-21H2,2H3;2-9,12-13,19-21,25,32H,10-11,15-18H2,1H3,(H,41,42);/q;;+1/p-1/b6-4+,7-5+;4-2+,5-3+;/t24-,28?,35?,36-;21-,25?,32?,33-;/m11./s1.

What are the key properties of sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate?

sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate has a molecular weight of 1463.43 g/mol, XLogP of 5.41, 32 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[2-[(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]oxy-2-oxoethoxy]-4-oxobutanoate;4-O-[2-[(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]oxy-2-oxoethyl] 1-O-prop-2-enyl butanedioate is sourced from PubChem (CID 158139795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).