2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

C40H46F3N5O11S2 — CID 11434482

About 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (PubChem CID 11434482) has the molecular formula C40H46F3N5O11S2 and a molecular weight of 893.96 g/mol. Its IUPAC name is 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
• PubChem CID: 11434482
• Molecular Formula: C40H46F3N5O11S2
• Molecular Weight: 893.96 g/mol
• Exact Mass: 893.26
• IUPAC Name: 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
• SMILES: C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCOC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C40H46F3N5O11S2/c1-28(60-32-22-55-38(56-23-32)12-8-7-9-30-14-13-29(21-44)19-34(30)42)40(24-48-26-45-25-46-48,33-16-15-31(41)20-35(33)43)59-39(51)58-27-57-37(50)11-6-4-3-5-10-36(49)47(2)17-18-61(52,53)54/h7-9,12-16,19-20,25-26,28,32,38H,3-6,10-11,17-18,22-24,27H2,1-2H3,(H,52,53,54)/b9-7+,12-8+/t28-,32?,38?,40-/m1/s1
• InChIKey: IDLDOZVOFKBKAO-FNKDPACHSA-N
• XLogP: 5.94
• TPSA: 209.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (CID 11434482) is 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCOC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)c1ccc(F)cc1F.

What is the InChIKey of 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The InChIKey is IDLDOZVOFKBKAO-FNKDPACHSA-N. The full InChI is InChI=1S/C40H46F3N5O11S2/c1-28(60-32-22-55-38(56-23-32)12-8-7-9-30-14-13-29(21-44)19-34(30)42)40(24-48-26-45-25-46-48,33-16-15-31(41)20-35(33)43)59-39(51)58-27-57-37(50)11-6-4-3-5-10-36(49)47(2)17-18-61(52,53)54/h7-9,12-16,19-20,25-26,28,32,38H,3-6,10-11,17-18,22-24,27H2,1-2H3,(H,52,53,54)/b9-7+,12-8+/t28-,32?,38?,40-/m1/s1.

What are the key properties of 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 893.96 g/mol, XLogP of 5.94, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[(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]oxycarbonyloxymethoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 11434482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).