4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

C21H35N3O6 — CID 162756453

About 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (PubChem CID 162756453) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
• PubChem CID: 162756453
• Molecular Formula: C21H35N3O6
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.25
• IUPAC Name: 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
• SMILES: COCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C21H35N3O6/c1-20(2,12-17(26)22-9-11-29-5)14-30-15-21(3,4)13-23-16(25)8-10-24-18(27)6-7-19(24)28/h6-7H,8-15H2,1-5H3,(H,22,26)(H,23,25)
• InChIKey: XKBPNZAFRKXLOB-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The IUPAC name of 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (CID 162756453) is 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

What is the SMILES notation for 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The canonical SMILES for 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is COCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

The InChIKey is XKBPNZAFRKXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-20(2,12-17(26)22-9-11-29-5)14-30-15-21(3,4)13-23-16(25)8-10-24-18(27)6-7-19(24)28/h6-7H,8-15H2,1-5H3,(H,22,26)(H,23,25).

What are the key properties of 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?

4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide has a molecular weight of 425.53 g/mol, XLogP of 0.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 162756453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).