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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate

C40H45F3N6O8S — CID 11422990

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate (PubChem CID 11422990) has the molecular formula C40H45F3N6O8S and a molecular weight of 826.90 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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate.

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate
• PubChem CID: 11422990
• Molecular Formula: C40H45F3N6O8S
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.30
• 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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate
• SMILES: CC(OC(=O)CCC(=O)NCCN1CCCC1)OC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C40H45F3N6O8S/c1-27(58-32-22-53-38(54-23-32)8-4-3-7-30-10-9-29(21-44)19-34(30)42)40(24-49-26-45-25-47-49,33-12-11-31(41)20-35(33)43)57-39(52)56-28(2)55-37(51)14-13-36(50)46-15-18-48-16-5-6-17-48/h3-4,7-12,19-20,25-28,32,38H,5-6,13-18,22-24H2,1-2H3,(H,46,50)/b7-3+,8-4+/t27-,28?,32?,38?,40-/m1/s1
• InChIKey: XTMSXVKBSGLYQE-WVMPLOECSA-N
• XLogP: 5.63
• TPSA: 167.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate (CID 11422990) 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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate.

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate is CC(OC(=O)CCC(=O)NCCN1CCCC1)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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?

The InChIKey is XTMSXVKBSGLYQE-WVMPLOECSA-N. The full InChI is InChI=1S/C40H45F3N6O8S/c1-27(58-32-22-53-38(54-23-32)8-4-3-7-30-10-9-29(21-44)19-34(30)42)40(24-49-26-45-25-47-49,33-12-11-31(41)20-35(33)43)57-39(52)56-28(2)55-37(51)14-13-36(50)46-15-18-48-16-5-6-17-48/h3-4,7-12,19-20,25-28,32,38H,5-6,13-18,22-24H2,1-2H3,(H,46,50)/b7-3+,8-4+/t27-,28?,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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?

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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate has a molecular weight of 826.90 g/mol, XLogP of 5.63, 18 rotatable bonds, 1 hydrogen bond donors, and 14 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 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate is sourced from PubChem (CID 11422990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).