[6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate

C36H65ClF2N2O6S — CID 11592891

About [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate

[6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (PubChem CID 11592891) has the molecular formula C36H65ClF2N2O6S and a molecular weight of 727.44 g/mol. Its IUPAC name is [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
• PubChem CID: 11592891
• Molecular Formula: C36H65ClF2N2O6S
• Molecular Weight: 727.44 g/mol
• Exact Mass: 726.42
• IUPAC Name: [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CCC(CCCC(F)F)CCN2)C(C)Cl)C(O)C1O
• InChI: InChI=1S/C36H65ClF2N2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29(42)46-34-32(44)31(43)33(47-36(34)48-3)30(25(2)37)41-35(45)27-22-21-26(23-24-40-27)18-17-19-28(38)39/h25-28,30-34,36,40,43-44H,4-24H2,1-3H3,(H,41,45)
• InChIKey: HUAITMJGJXIIFT-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.44
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?

The IUPAC name of [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (CID 11592891) is [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.

What is the SMILES notation for [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?

The canonical SMILES for [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CCC(CCCC(F)F)CCN2)C(C)Cl)C(O)C1O.

What is the InChIKey of [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?

The InChIKey is HUAITMJGJXIIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65ClF2N2O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29(42)46-34-32(44)31(43)33(47-36(34)48-3)30(25(2)37)41-35(45)27-22-21-26(23-24-40-27)18-17-19-28(38)39/h25-28,30-34,36,40,43-44H,4-24H2,1-3H3,(H,41,45).

What are the key properties of [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?

[6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate has a molecular weight of 727.44 g/mol, XLogP of 7.49, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate is sourced from PubChem (CID 11592891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).