4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid

C35H35F3N4O8S — CID 58885397

About 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid

4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid (PubChem CID 58885397) has the molecular formula C35H35F3N4O8S and a molecular weight of 728.75 g/mol. Its IUPAC name is 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid
• PubChem CID: 58885397
• Molecular Formula: C35H35F3N4O8S
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.21
• IUPAC Name: 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid
• SMILES: C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CCCOC(=O)CCC(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C35H35F3N4O8S/c1-23(51-27-18-48-34(49-19-27)7-3-2-5-25-9-8-24(17-39)15-29(25)37)35(20-42-22-40-21-41-42,28-11-10-26(36)16-30(28)38)50-33(46)6-4-14-47-32(45)13-12-31(43)44/h2-3,5,7-11,15-16,21-23,27,34H,4,6,12-14,18-20H2,1H3,(H,43,44)/b5-2+,7-3+/t23-,27?,34?,35-/m1/s1
• InChIKey: XNBSIGBFYNAFQV-JIQZFGPISA-N
• XLogP: 5.33
• TPSA: 162.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid (CID 58885397) is 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid is C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)CCCOC(=O)CCC(=O)O)c1ccc(F)cc1F.

What is the InChIKey of 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid?

The InChIKey is XNBSIGBFYNAFQV-JIQZFGPISA-N. The full InChI is InChI=1S/C35H35F3N4O8S/c1-23(51-27-18-48-34(49-19-27)7-3-2-5-25-9-8-24(17-39)15-29(25)37)35(20-42-22-40-21-41-42,28-11-10-26(36)16-30(28)38)50-33(46)6-4-14-47-32(45)13-12-31(43)44/h2-3,5,7-11,15-16,21-23,27,34H,4,6,12-14,18-20H2,1H3,(H,43,44)/b5-2+,7-3+/t23-,27?,34?,35-/m1/s1.

What are the key properties of 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid?

4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid has a molecular weight of 728.75 g/mol, XLogP of 5.33, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(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-4-oxobutoxy]-4-oxobutanoic acid is sourced from PubChem (CID 58885397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).