1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate

C31H47N3O10 — CID 144736423

About 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate

1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate (PubChem CID 144736423) has the molecular formula C31H47N3O10 and a molecular weight of 621.73 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate.

Molecular Properties

• Compound Name: 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate
• PubChem CID: 144736423
• Molecular Formula: C31H47N3O10
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.33
• IUPAC Name: 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate
• SMILES: CC(C)(CC(=O)OCCC(C)(C)OCCC(C)(C)NC(=O)CCN1C(=O)C=CC1=O)CC(C)(C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C31H47N3O10/c1-28(2,20-29(3,4)27(41)44-34-24(38)11-12-25(34)39)19-26(40)42-17-15-31(7,8)43-18-14-30(5,6)32-21(35)13-16-33-22(36)9-10-23(33)37/h9-10H,11-20H2,1-8H3,(H,32,35)
• InChIKey: LUGULLIIXIASNC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 165.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate?

The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate (CID 144736423) is 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate.

What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate?

The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate is CC(C)(CC(=O)OCCC(C)(C)OCCC(C)(C)NC(=O)CCN1C(=O)C=CC1=O)CC(C)(C)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate?

The InChIKey is LUGULLIIXIASNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O10/c1-28(2,20-29(3,4)27(41)44-34-24(38)11-12-25(34)39)19-26(40)42-17-15-31(7,8)43-18-14-30(5,6)32-21(35)13-16-33-22(36)9-10-23(33)37/h9-10H,11-20H2,1-8H3,(H,32,35).

What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate?

1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate has a molecular weight of 621.73 g/mol, XLogP of 2.75, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate is sourced from PubChem (CID 144736423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).