Sobuzoxane

C₂₂H₃₄N₄O₁₀ — CID 5233

About Sobuzoxane

Sobuzoxane (PubChem CID 5233) has the molecular formula C₂₂H₃₄N₄O₁₀ and a molecular weight of 514.53 g/mol. Its IUPAC name is [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: Sobuzoxane
• PubChem CID: 5233
• Molecular Formula: C₂₂H₃₄N₄O₁₀
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.23
• IUPAC Name: [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
• SMILES: CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
• InChI: InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
• InChIKey: OCOKWVBYZHBHLU-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 152.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sobuzoxane?

The IUPAC name of Sobuzoxane (CID 5233) is [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate.

What is the SMILES notation for Sobuzoxane?

The canonical SMILES for Sobuzoxane is CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O.

What is the InChIKey of Sobuzoxane?

The InChIKey is OCOKWVBYZHBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3.

What are the key properties of Sobuzoxane?

Sobuzoxane has a molecular weight of 514.53 g/mol, XLogP of -0.14, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Sobuzoxane is sourced from PubChem (CID 5233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5233 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2455 — approved-drug record (CC BY-SA 4.0)

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