18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid

C27H48N2O5 — CID 164802056

About 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid

18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid (PubChem CID 164802056) has the molecular formula C27H48N2O5 and a molecular weight of 480.69 g/mol. Its IUPAC name is 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid
• PubChem CID: 164802056
• Molecular Formula: C27H48N2O5
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.36
• IUPAC Name: 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid
• SMILES: CC(C)C1CC(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C1=O
• InChI: InChI=1S/C27H48N2O5/c1-22(2)23-21-25(31)29(27(23)34)20-19-28-24(30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26(32)33/h22-23H,3-21H2,1-2H3,(H,28,30)(H,32,33)
• InChIKey: HCTFAQVRXDFIQT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid (CID 164802056) is 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid is CC(C)C1CC(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C1=O.

What is the InChIKey of 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid?

The InChIKey is HCTFAQVRXDFIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O5/c1-22(2)23-21-25(31)29(27(23)34)20-19-28-24(30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26(32)33/h22-23H,3-21H2,1-2H3,(H,28,30)(H,32,33).

What are the key properties of 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid?

18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid has a molecular weight of 480.69 g/mol, XLogP of 5.46, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 164802056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).