4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate

C22H28N2O13 — CID 160965855

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate (PubChem CID 160965855) has the molecular formula C22H28N2O13 and a molecular weight of 528.47 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
• PubChem CID: 160965855
• Molecular Formula: C22H28N2O13
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.16
• IUPAC Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
• SMILES: O=C(CCC(=O)ON1C(=O)CCC1=O)OCCCOCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C22H28N2O13/c25-15-3-4-16(26)23(15)36-21(31)9-7-19(29)34-13-1-11-33-12-2-14-35-20(30)8-10-22(32)37-24-17(27)5-6-18(24)28/h1-14H2
• InChIKey: QWHJTBPEWJXVCO-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 189.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate?

The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate (CID 160965855) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate.

What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate?

The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate is O=C(CCC(=O)ON1C(=O)CCC1=O)OCCCOCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate?

The InChIKey is QWHJTBPEWJXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O13/c25-15-3-4-16(26)23(15)36-21(31)9-7-19(29)34-13-1-11-33-12-2-14-35-20(30)8-10-22(32)37-24-17(27)5-6-18(24)28/h1-14H2.

What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate?

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate has a molecular weight of 528.47 g/mol, XLogP of -0.36, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate is sourced from PubChem (CID 160965855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).