3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid

C37H35F3N4O11S — CID 11445735

About 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid

3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid (PubChem CID 11445735) has the molecular formula C37H35F3N4O11S and a molecular weight of 800.76 g/mol. Its IUPAC name is 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid
• PubChem CID: 11445735
• Molecular Formula: C37H35F3N4O11S
• Molecular Weight: 800.76 g/mol
• Exact Mass: 800.20
• IUPAC Name: 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid
• SMILES: CC(OC(=O)/C=C/C(=O)OCCC(=O)O)OC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C37H35F3N4O11S/c1-23(56-28-18-51-35(52-19-28)6-4-3-5-26-8-7-25(17-41)15-30(26)39)37(20-44-22-42-21-43-44,29-10-9-27(38)16-31(29)40)55-36(49)54-24(2)53-34(48)12-11-33(47)50-14-13-32(45)46/h3-12,15-16,21-24,28,35H,13-14,18-20H2,1-2H3,(H,45,46)/b5-3+,6-4+,12-11+/t23-,24?,28?,35?,37-/m1/s1
• InChIKey: BSZSTAQYAXHUEG-WJKRMRBJSA-N
• XLogP: 5.21
• TPSA: 198.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.76
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid?

The IUPAC name of 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid (CID 11445735) is 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid.

What is the SMILES notation for 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid?

The canonical SMILES for 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid is CC(OC(=O)/C=C/C(=O)OCCC(=O)O)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 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid?

The InChIKey is BSZSTAQYAXHUEG-WJKRMRBJSA-N. The full InChI is InChI=1S/C37H35F3N4O11S/c1-23(56-28-18-51-35(52-19-28)6-4-3-5-26-8-7-25(17-41)15-30(26)39)37(20-44-22-42-21-43-44,29-10-9-27(38)16-31(29)40)55-36(49)54-24(2)53-34(48)12-11-33(47)50-14-13-32(45)46/h3-12,15-16,21-24,28,35H,13-14,18-20H2,1-2H3,(H,45,46)/b5-3+,6-4+,12-11+/t23-,24?,28?,35?,37-/m1/s1.

What are the key properties of 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid?

3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid has a molecular weight of 800.76 g/mol, XLogP of 5.21, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[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]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 11445735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).