7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid

C33H40N2O4 — CID 20625236

About 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid

7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid (PubChem CID 20625236) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid
• PubChem CID: 20625236
• Molecular Formula: C33H40N2O4
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.30
• IUPAC Name: 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid
• SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(OCCCCCCC(=O)O)cc2)C1
• InChI: InChI=1S/C33H40N2O4/c34-32(38)33(27-11-5-3-6-12-27,28-13-7-4-8-14-28)29-21-23-35(25-29)22-20-26-16-18-30(19-17-26)39-24-10-2-1-9-15-31(36)37/h3-8,11-14,16-19,29H,1-2,9-10,15,20-25H2,(H2,34,38)(H,36,37)
• InChIKey: LJLSGSZCXFTJMD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid?

The IUPAC name of 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid (CID 20625236) is 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid.

What is the SMILES notation for 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid?

The canonical SMILES for 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(OCCCCCCC(=O)O)cc2)C1.

What is the InChIKey of 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid?

The InChIKey is LJLSGSZCXFTJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c34-32(38)33(27-11-5-3-6-12-27,28-13-7-4-8-14-28)29-21-23-35(25-29)22-20-26-16-18-30(19-17-26)39-24-10-2-1-9-15-31(36)37/h3-8,11-14,16-19,29H,1-2,9-10,15,20-25H2,(H2,34,38)(H,36,37).

What are the key properties of 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid?

7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid has a molecular weight of 528.69 g/mol, XLogP of 5.44, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]phenoxy]heptanoic acid is sourced from PubChem (CID 20625236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).