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

C29H42N4O8 — CID 70959242

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

3-[4-[3-[2-[2-[3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (PubChem CID 70959242) has the molecular formula C29H42N4O8 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-[4-[3-[2-[2-[3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[2-[3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
• PubChem CID: 70959242
• Molecular Formula: C29H42N4O8
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.30
• IUPAC Name: 3-[4-[3-[2-[2-[3-(3,3-dimethyl-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)(C)C2=O)cc1
• InChI: InChI=1S/C29H42N4O8/c1-21(34)10-13-30-24(35)9-6-22-4-7-23(8-5-22)32-26(37)12-16-40-18-19-41-17-14-31-25(36)11-15-33-27(38)20-29(2,3)28(33)39/h4-5,7-8H,6,9-20H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)
• InChIKey: NBJJIFFQIXRIOQ-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	1.37
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-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?

The IUPAC name of 3-[4-[3-[2-[2-[3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (CID 70959242) is 3-[4-[3-[2-[2-[3-(3,3-dimethyl-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-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?

The canonical SMILES for 3-[4-[3-[2-[2-[3-(3,3-dimethyl-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)(C)C2=O)cc1.

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

The InChIKey is NBJJIFFQIXRIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O8/c1-21(34)10-13-30-24(35)9-6-22-4-7-23(8-5-22)32-26(37)12-16-40-18-19-41-17-14-31-25(36)11-15-33-27(38)20-29(2,3)28(33)39/h4-5,7-8H,6,9-20H2,1-3H3,(H,30,35)(H,31,36)(H,32,37).

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

3-[4-[3-[2-[2-[3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide has a molecular weight of 574.68 g/mol, XLogP of 1.37, 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-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is sourced from PubChem (CID 70959242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).