3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide

C22H36N2O8 — CID 71244238

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 71244238) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 71244238
• Molecular Formula: C22H36N2O8
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.25
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
• SMILES: CCC(C)C(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C22H36N2O8/c1-3-18(2)19(25)7-10-29-12-14-31-16-17-32-15-13-30-11-8-23-20(26)6-9-24-21(27)4-5-22(24)28/h4-5,18H,3,6-17H2,1-2H3,(H,23,26)
• InChIKey: KVXYTYQTWHWMOE-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
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-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 71244238) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide is CCC(C)C(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is KVXYTYQTWHWMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-3-18(2)19(25)7-10-29-12-14-31-16-17-32-15-13-30-11-8-23-20(26)6-9-24-21(27)4-5-22(24)28/h4-5,18H,3,6-17H2,1-2H3,(H,23,26).

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 456.54 g/mol, XLogP of 0.49, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(4-methyl-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 71244238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).