3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide

C28H40N4O8 — CID 70959234

About 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide

3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (PubChem CID 70959234) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
• PubChem CID: 70959234
• Molecular Formula: C28H40N4O8
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
• SMILES: CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)CC(C)C2=O)cc1
• InChI: InChI=1S/C28H40N4O8/c1-20-19-27(37)32(28(20)38)14-10-25(35)30-13-16-40-18-17-39-15-11-26(36)31-23-6-3-22(4-7-23)5-8-24(34)29-12-9-21(2)33/h3-4,6-7,20H,5,8-19H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)
• InChIKey: ISZDSZYPVJJCLR-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?

The IUPAC name of 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (CID 70959234) is 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.

What is the SMILES notation for 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?

The canonical SMILES for 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)CC(C)C2=O)cc1.

What is the InChIKey of 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?

The InChIKey is ISZDSZYPVJJCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O8/c1-20-19-27(37)32(28(20)38)14-10-25(35)30-13-16-40-18-17-39-15-11-26(36)31-23-6-3-22(4-7-23)5-8-24(34)29-12-9-21(2)33/h3-4,6-7,20H,5,8-19H2,1-2H3,(H,29,34)(H,30,35)(H,31,36).

What are the key properties of 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?

3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide has a molecular weight of 560.65 g/mol, XLogP of 0.98, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is sourced from PubChem (CID 70959234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).