[(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] 5-(diethylamino)-4-hydroxypentanoate

C36H42F3N5O5S — CID 58885436

About [(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] 5-(diethylamino)-4-hydroxypentanoate

[(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] 5-(diethylamino)-4-hydroxypentanoate (PubChem CID 58885436) has the molecular formula C36H42F3N5O5S and a molecular weight of 713.82 g/mol. Its IUPAC name is [(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] 5-(diethylamino)-4-hydroxypentanoate.

Molecular Properties

• Compound Name: [(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] 5-(diethylamino)-4-hydroxypentanoate
• PubChem CID: 58885436
• Molecular Formula: C36H42F3N5O5S
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.29
• IUPAC Name: [(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] 5-(diethylamino)-4-hydroxypentanoate
• SMILES: CCN(CC)CC(O)CCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C36H42F3N5O5S/c1-4-43(5-2)19-29(45)13-15-34(46)49-36(22-44-24-41-23-42-44,31-14-12-28(37)17-33(31)39)25(3)50-30-20-47-35(48-21-30)9-7-6-8-27-11-10-26(18-40)16-32(27)38/h6-12,14,16-17,23-25,29-30,35,45H,4-5,13,15,19-22H2,1-3H3/b8-6+,9-7+/t25-,29?,30?,35?,36-/m1/s1
• InChIKey: DBOFJLOXSRTOMW-QXDUSODLSA-N
• XLogP: 5.62
• TPSA: 122.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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] 5-(diethylamino)-4-hydroxypentanoate?

The IUPAC name of [(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] 5-(diethylamino)-4-hydroxypentanoate (CID 58885436) is [(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] 5-(diethylamino)-4-hydroxypentanoate.

What is the SMILES notation for [(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] 5-(diethylamino)-4-hydroxypentanoate?

The canonical SMILES for [(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] 5-(diethylamino)-4-hydroxypentanoate is CCN(CC)CC(O)CCC(=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 [(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] 5-(diethylamino)-4-hydroxypentanoate?

The InChIKey is DBOFJLOXSRTOMW-QXDUSODLSA-N. The full InChI is InChI=1S/C36H42F3N5O5S/c1-4-43(5-2)19-29(45)13-15-34(46)49-36(22-44-24-41-23-42-44,31-14-12-28(37)17-33(31)39)25(3)50-30-20-47-35(48-21-30)9-7-6-8-27-11-10-26(18-40)16-32(27)38/h6-12,14,16-17,23-25,29-30,35,45H,4-5,13,15,19-22H2,1-3H3/b8-6+,9-7+/t25-,29?,30?,35?,36-/m1/s1.

What are the key properties of [(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] 5-(diethylamino)-4-hydroxypentanoate?

[(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] 5-(diethylamino)-4-hydroxypentanoate has a molecular weight of 713.82 g/mol, XLogP of 5.62, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 5-(diethylamino)-4-hydroxypentanoate is sourced from PubChem (CID 58885436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).