3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide

C23H37N3O7 — CID 163219439

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide (PubChem CID 163219439) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide
• PubChem CID: 163219439
• Molecular Formula: C23H37N3O7
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.26
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide
• SMILES: CCC(C)(CNC(=O)CONC(=O)CCN1C(=O)C=CC1=O)COCC(C)(CC)CC(C)=O
• InChI: InChI=1S/C23H37N3O7/c1-6-22(4,12-17(3)27)15-32-16-23(5,7-2)14-24-19(29)13-33-25-18(28)10-11-26-20(30)8-9-21(26)31/h8-9H,6-7,10-16H2,1-5H3,(H,24,29)(H,25,28)
• InChIKey: IGBDVRAGXDOSAZ-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide (CID 163219439) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide.

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

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide is CCC(C)(CNC(=O)CONC(=O)CCN1C(=O)C=CC1=O)COCC(C)(CC)CC(C)=O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide?

The InChIKey is IGBDVRAGXDOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O7/c1-6-22(4,12-17(3)27)15-32-16-23(5,7-2)14-24-19(29)13-33-25-18(28)10-11-26-20(30)8-9-21(26)31/h8-9H,6-7,10-16H2,1-5H3,(H,24,29)(H,25,28).

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

3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide has a molecular weight of 467.56 g/mol, XLogP of 1.29, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[(2-ethyl-2-methyl-4-oxopentoxy)methyl]-2-methylbutyl]amino]-2-oxoethoxy]propanamide is sourced from PubChem (CID 163219439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).