2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid

C24H22N4O12 — CID 87839247

About 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid (PubChem CID 87839247) has the molecular formula C24H22N4O12 and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid
• PubChem CID: 87839247
• Molecular Formula: C24H22N4O12
• Molecular Weight: 558.46 g/mol
• Exact Mass: 558.12
• IUPAC Name: 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid
• SMILES: O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CC(C(CC(C(=O)O)N2C(=O)CCC2=O)N2C(=O)C=CC2=O)C1=O
• InChI: InChI=1S/C24H22N4O12/c29-15-3-4-16(30)25(15)9-1-2-22(36)40-28-21(35)10-12(23(28)37)13(26-17(31)5-6-18(26)32)11-14(24(38)39)27-19(33)7-8-20(27)34/h3-6,12-14H,1-2,7-11H2,(H,38,39)
• InChIKey: POKZSFVFHRRJKC-UHFFFAOYSA-N
• XLogP: -2.19
• TPSA: 213.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid?

The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid (CID 87839247) is 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid.

What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid?

The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid is O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CC(C(CC(C(=O)O)N2C(=O)CCC2=O)N2C(=O)C=CC2=O)C1=O.

What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid?

The InChIKey is POKZSFVFHRRJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O12/c29-15-3-4-16(30)25(15)9-1-2-22(36)40-28-21(35)10-12(23(28)37)13(26-17(31)5-6-18(26)32)11-14(24(38)39)27-19(33)7-8-20(27)34/h3-6,12-14H,1-2,7-11H2,(H,38,39).

What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid?

2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid has a molecular weight of 558.46 g/mol, XLogP of -2.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-4-[1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 87839247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).