[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C20H29N3O5 — CID 8703337

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 8703337) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
• PubChem CID: 8703337
• Molecular Formula: C20H29N3O5
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.21
• IUPAC Name: [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
• SMILES: CCCn1c(C)cc(C(=O)COC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1C
• InChI: InChI=1S/C20H29N3O5/c1-6-9-22-13(2)11-15(14(22)3)16(24)12-28-17(25)8-7-10-23-18(26)20(4,5)21-19(23)27/h11H,6-10,12H2,1-5H3,(H,21,27)
• InChIKey: DYZOCPOXTPQVRN-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 8703337) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is CCCn1c(C)cc(C(=O)COC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1C.

What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

The InChIKey is DYZOCPOXTPQVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-6-9-22-13(2)11-15(14(22)3)16(24)12-28-17(25)8-7-10-23-18(26)20(4,5)21-19(23)27/h11H,6-10,12H2,1-5H3,(H,21,27).

What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 391.47 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 8703337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).