[(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate

C41H39F3N6O6S — CID 91111114

About [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate

[(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate (PubChem CID 91111114) has the molecular formula C41H39F3N6O6S and a molecular weight of 800.86 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate
• PubChem CID: 91111114
• Molecular Formula: C41H39F3N6O6S
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.26
• IUPAC Name: [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate
• SMILES: CNCCCC(=O)OCc1ccc(C#N)cc1C(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C41H39F3N6O6S/c1-27(57-33-22-54-39(55-23-33)8-4-3-6-30-11-9-29(20-46)17-36(30)43)41(24-50-26-48-25-49-50,35-14-13-32(42)18-37(35)44)56-40(52)34-16-28(19-45)10-12-31(34)21-53-38(51)7-5-15-47-2/h3-4,6,8-14,16-18,25-27,33,39,47H,5,7,15,21-24H2,1-2H3/t27-,33?,39?,41-/m1/s1
• InChIKey: KPTXCSKGFZSGJZ-IICVERDGSA-N
• XLogP: 6.37
• TPSA: 161.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate?

The IUPAC name of [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate (CID 91111114) is [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate.

What is the SMILES notation for [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate?

The canonical SMILES for [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate is CNCCCC(=O)OCc1ccc(C#N)cc1C(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1.

What is the InChIKey of [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate?

The InChIKey is KPTXCSKGFZSGJZ-IICVERDGSA-N. The full InChI is InChI=1S/C41H39F3N6O6S/c1-27(57-33-22-54-39(55-23-33)8-4-3-6-30-11-9-29(20-46)17-36(30)43)41(24-50-26-48-25-49-50,35-14-13-32(42)18-37(35)44)56-40(52)34-16-28(19-45)10-12-31(34)21-53-38(51)7-5-15-47-2/h3-4,6,8-14,16-18,25-27,33,39,47H,5,7,15,21-24H2,1-2H3/t27-,33?,39?,41-/m1/s1.

What are the key properties of [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate?

[(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate has a molecular weight of 800.86 g/mol, XLogP of 6.37, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[2-[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] 5-cyano-2-[4-(methylamino)butanoyloxymethyl]benzoate is sourced from PubChem (CID 91111114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).