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

C35H64ClFN2O6S — CID 69396019

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

[6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (PubChem CID 69396019) has the molecular formula C35H64ClFN2O6S and a molecular weight of 695.42 g/mol. Its IUPAC name is [6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
• PubChem CID: 69396019
• Molecular Formula: C35H64ClFN2O6S
• Molecular Weight: 695.42 g/mol
• Exact Mass: 694.42
• IUPAC Name: [6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(CC(Cl)CNC(=O)C2CCC(CCCF)CCN2)C(O)C1O
• InChI: InChI=1S/C35H64ClFN2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30(40)45-33-32(42)31(41)29(44-35(33)46-2)24-27(36)25-39-34(43)28-20-19-26(17-16-22-37)21-23-38-28/h26-29,31-33,35,38,41-42H,3-25H2,1-2H3,(H,39,43)
• InChIKey: OFCIJUNJLRRFEK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.42
LogP ≤ 5	6.81
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-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?

The IUPAC name of [6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (CID 69396019) is [6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.

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

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

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

The InChIKey is OFCIJUNJLRRFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64ClFN2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30(40)45-33-32(42)31(41)29(44-35(33)46-2)24-27(36)25-39-34(43)28-20-19-26(17-16-22-37)21-23-38-28/h26-29,31-33,35,38,41-42H,3-25H2,1-2H3,(H,39,43).

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

[6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate has a molecular weight of 695.42 g/mol, XLogP of 6.81, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate is sourced from PubChem (CID 69396019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).