4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid

C32H40N2O7 — CID 134151603

About 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid

4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid (PubChem CID 134151603) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid
• PubChem CID: 134151603
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid
• SMILES: COc1cc(CN(CCCC(=O)O)C(c2ccc3c(c2)CCO3)C2CCCC2)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C32H40N2O7/c1-39-28-19-22(8-10-27(28)41-18-16-34-29(35)12-13-30(34)36)21-33(15-4-7-31(37)38)32(23-5-2-3-6-23)25-9-11-26-24(20-25)14-17-40-26/h8-11,19-20,23,32H,2-7,12-18,21H2,1H3,(H,37,38)
• InChIKey: DFPJJNDBYIOBTF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid?

The IUPAC name of 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid (CID 134151603) is 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid.

What is the SMILES notation for 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid?

The canonical SMILES for 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid is COc1cc(CN(CCCC(=O)O)C(c2ccc3c(c2)CCO3)C2CCCC2)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid?

The InChIKey is DFPJJNDBYIOBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-39-28-19-22(8-10-27(28)41-18-16-34-29(35)12-13-30(34)36)21-33(15-4-7-31(37)38)32(23-5-2-3-6-23)25-9-11-26-24(20-25)14-17-40-26/h8-11,19-20,23,32H,2-7,12-18,21H2,1H3,(H,37,38).

What are the key properties of 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid?

4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid has a molecular weight of 564.68 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[cyclopentyl(2,3-dihydro-1-benzofuran-5-yl)methyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 134151603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).