(2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate

C22H36N2O12 — CID 160870798

About (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate (PubChem CID 160870798) has the molecular formula C22H36N2O12 and a molecular weight of 520.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate
• PubChem CID: 160870798
• Molecular Formula: C22H36N2O12
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.23
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate
• SMILES: COCCCC(=O)OCCOC(CCCC(=O)ON1C(=O)CCC1=O)OCCOC(=O)NCCOC
• InChI: InChI=1S/C22H36N2O12/c1-30-11-4-6-19(27)32-13-14-33-21(34-15-16-35-22(29)23-10-12-31-2)7-3-5-20(28)36-24-17(25)8-9-18(24)26/h21H,3-16H2,1-2H3,(H,23,29)
• InChIKey: GASLUJDBBDIADM-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 165.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate (CID 160870798) is (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate is COCCCC(=O)OCCOC(CCCC(=O)ON1C(=O)CCC1=O)OCCOC(=O)NCCOC.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate?

The InChIKey is GASLUJDBBDIADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O12/c1-30-11-4-6-19(27)32-13-14-33-21(34-15-16-35-22(29)23-10-12-31-2)7-3-5-20(28)36-24-17(25)8-9-18(24)26/h21H,3-16H2,1-2H3,(H,23,29).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate has a molecular weight of 520.53 g/mol, XLogP of 0.47, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[2-(4-methoxybutanoyloxy)ethoxy]-5-[2-(2-methoxyethylcarbamoyloxy)ethoxy]pentanoate is sourced from PubChem (CID 160870798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).