4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid

C39H35F3N4O8S — CID 91446380

About 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid

4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid (PubChem CID 91446380) has the molecular formula C39H35F3N4O8S and a molecular weight of 776.79 g/mol. Its IUPAC name is 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid
• PubChem CID: 91446380
• Molecular Formula: C39H35F3N4O8S
• Molecular Weight: 776.79 g/mol
• Exact Mass: 776.21
• IUPAC Name: 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid
• SMILES: C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)c1ccccc1COC(=O)CCC(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C39H35F3N4O8S/c1-25(55-30-20-52-37(53-21-30)9-5-3-6-27-11-10-26(18-43)16-33(27)41)39(22-46-24-44-23-45-46,32-13-12-29(40)17-34(32)42)54-38(50)31-8-4-2-7-28(31)19-51-36(49)15-14-35(47)48/h2-13,16-17,23-25,30,37H,14-15,19-22H2,1H3,(H,47,48)/t25-,30?,37?,39-/m1/s1
• InChIKey: BGQNVCYHUGGOMG-YQNBIONOSA-N
• XLogP: 6.36
• TPSA: 162.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.79
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid (CID 91446380) is 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid is C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)c1ccccc1COC(=O)CCC(=O)O)c1ccc(F)cc1F.

What is the InChIKey of 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid?

The InChIKey is BGQNVCYHUGGOMG-YQNBIONOSA-N. The full InChI is InChI=1S/C39H35F3N4O8S/c1-25(55-30-20-52-37(53-21-30)9-5-3-6-27-11-10-26(18-43)16-33(27)41)39(22-46-24-44-23-45-46,32-13-12-29(40)17-34(32)42)54-38(50)31-8-4-2-7-28(31)19-51-36(49)15-14-35(47)48/h2-13,16-17,23-25,30,37H,14-15,19-22H2,1H3,(H,47,48)/t25-,30?,37?,39-/m1/s1.

What are the key properties of 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid?

4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 776.79 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(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]oxycarbonylphenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 91446380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).