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

C49H64N4O28 — CID 121354388

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

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate (PubChem CID 121354388) has the molecular formula C49H64N4O28 and a molecular weight of 1157.05 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate
• PubChem CID: 121354388
• Molecular Formula: C49H64N4O28
• Molecular Weight: 1157.05 g/mol
• Exact Mass: 1156.37
• IUPAC Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate
• SMILES: O=C(CCC(=O)ON1C(=O)CCC1=O)OCCCOCC(COCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O)(COCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O)COCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C49H64N4O28/c54-33-5-6-34(55)50(33)78-45(66)17-13-41(62)74-25-1-21-70-29-49(30-71-22-2-26-75-42(63)14-18-46(67)79-51-35(56)7-8-36(51)57,31-72-23-3-27-76-43(64)15-19-47(68)80-52-37(58)9-10-38(52)59)32-73-24-4-28-77-44(65)16-20-48(69)81-53-39(60)11-12-40(53)61/h1-32H2
• InChIKey: FHGQIXOUDDDQAV-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 396.84 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.05
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate?

The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate (CID 121354388) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate.

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

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

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

The InChIKey is FHGQIXOUDDDQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N4O28/c54-33-5-6-34(55)50(33)78-45(66)17-13-41(62)74-25-1-21-70-29-49(30-71-22-2-26-75-42(63)14-18-46(67)79-51-35(56)7-8-36(51)57,31-72-23-3-27-76-43(64)15-19-47(68)80-52-37(58)9-10-38(52)59)32-73-24-4-28-77-44(65)16-20-48(69)81-53-39(60)11-12-40(53)61/h1-32H2.

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

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate has a molecular weight of 1157.05 g/mol, XLogP of -0.68, 40 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]-2,2-bis[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxymethyl]propoxy]propyl] butanedioate is sourced from PubChem (CID 121354388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).