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

C22H35N3O7 — CID 142495554

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

3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide (PubChem CID 142495554) has the molecular formula C22H35N3O7 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide
• PubChem CID: 142495554
• Molecular Formula: C22H35N3O7
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.25
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide
• SMILES: CCC(C)(COCC(C)(C)CNC(=O)CONC(=O)CCN1C(=O)C=CC1=O)CC(C)=O
• InChI: InChI=1S/C22H35N3O7/c1-6-22(5,11-16(2)26)15-31-14-21(3,4)13-23-18(28)12-32-24-17(27)9-10-25-19(29)7-8-20(25)30/h7-8H,6,9-15H2,1-5H3,(H,23,28)(H,24,27)
• InChIKey: WQVOHMUIZYNLIX-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	0.90
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-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide (CID 142495554) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide.

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

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

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

The InChIKey is WQVOHMUIZYNLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O7/c1-6-22(5,11-16(2)26)15-31-14-21(3,4)13-23-18(28)12-32-24-17(27)9-10-25-19(29)7-8-20(25)30/h7-8H,6,9-15H2,1-5H3,(H,23,28)(H,24,27).

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

3-(2,5-dioxopyrrol-1-yl)-N-[2-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide has a molecular weight of 453.54 g/mol, XLogP of 0.90, 15 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-[[3-(2-ethyl-2-methyl-4-oxopentoxy)-2,2-dimethylpropyl]amino]-2-oxoethoxy]propanamide is sourced from PubChem (CID 142495554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).