benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate

C25H39NO7S2 — CID 163562316

About benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate

benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 163562316) has the molecular formula C25H39NO7S2 and a molecular weight of 529.72 g/mol. Its IUPAC name is benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 163562316
• Molecular Formula: C25H39NO7S2
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.22
• IUPAC Name: benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate
• SMILES: CCOCCCC(=O)CCSSCCC(=O)NCCOCCOCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H39NO7S2/c1-2-30-14-6-9-23(27)11-19-34-35-20-12-24(28)26-13-16-32-18-17-31-15-10-25(29)33-21-22-7-4-3-5-8-22/h3-5,7-8H,2,6,9-21H2,1H3,(H,26,28)
• InChIKey: PVLXXFGPTLAEPJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate (CID 163562316) is benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate is CCOCCCC(=O)CCSSCCC(=O)NCCOCCOCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate?

The InChIKey is PVLXXFGPTLAEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO7S2/c1-2-30-14-6-9-23(27)11-19-34-35-20-12-24(28)26-13-16-32-18-17-31-15-10-25(29)33-21-22-7-4-3-5-8-22/h3-5,7-8H,2,6,9-21H2,1H3,(H,26,28).

What are the key properties of benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate?

benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 529.72 g/mol, XLogP of 3.82, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163562316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).