1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate

C40H43F3N5O12PS — CID 11286027

About 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate

1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate (PubChem CID 11286027) has the molecular formula C40H43F3N5O12PS and a molecular weight of 905.84 g/mol. Its IUPAC name is 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate
• PubChem CID: 11286027
• Molecular Formula: C40H43F3N5O12PS
• Molecular Weight: 905.84 g/mol
• Exact Mass: 905.23
• IUPAC Name: 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate
• SMILES: CC(OC(=O)/C=C/C(=O)N1CCC(COP(=O)(O)O)CC1)OC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C40H43F3N5O12PS/c1-26(62-32-21-55-38(56-22-32)6-4-3-5-30-8-7-29(19-44)17-34(30)42)40(23-48-25-45-24-46-48,33-10-9-31(41)18-35(33)43)60-39(51)59-27(2)58-37(50)12-11-36(49)47-15-13-28(14-16-47)20-57-61(52,53)54/h3-12,17-18,24-28,32,38H,13-16,20-23H2,1-2H3,(H2,52,53,54)/b5-3+,6-4+,12-11+/t26-,27?,32?,38?,40-/m1/s1
• InChIKey: KCVJXIGAMRFMTM-NTXPLFLOSA-N
• XLogP: 5.54
• TPSA: 221.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.84
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate?

The IUPAC name of 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate (CID 11286027) is 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate.

What is the SMILES notation for 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate?

The canonical SMILES for 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate is CC(OC(=O)/C=C/C(=O)N1CCC(COP(=O)(O)O)CC1)OC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1.

What is the InChIKey of 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate?

The InChIKey is KCVJXIGAMRFMTM-NTXPLFLOSA-N. The full InChI is InChI=1S/C40H43F3N5O12PS/c1-26(62-32-21-55-38(56-22-32)6-4-3-5-30-8-7-29(19-44)17-34(30)42)40(23-48-25-45-24-46-48,33-10-9-31(41)18-35(33)43)60-39(51)59-27(2)58-37(50)12-11-36(49)47-15-13-28(14-16-47)20-57-61(52,53)54/h3-12,17-18,24-28,32,38H,13-16,20-23H2,1-2H3,(H2,52,53,54)/b5-3+,6-4+,12-11+/t26-,27?,32?,38?,40-/m1/s1.

What are the key properties of 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate?

1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate has a molecular weight of 905.84 g/mol, XLogP of 5.54, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]oxycarbonyloxyethyl (E)-4-oxo-4-[4-(phosphonooxymethyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 11286027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).