4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid

C32H42N2O6 — CID 71586009

About 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586009) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71586009
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CCc1ccc(C(C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(OC)c2)CC2CCC(C(=O)O)CC2)cc1
• InChI: InChI=1S/C32H42N2O6/c1-4-23-5-10-26(11-6-23)22(2)33(20-24-7-12-27(13-8-24)32(37)38)21-25-9-14-28(29(19-25)39-3)40-18-17-34-30(35)15-16-31(34)36/h5-6,9-11,14,19,22,24,27H,4,7-8,12-13,15-18,20-21H2,1-3H3,(H,37,38)
• InChIKey: FBPXHVWNYGUIPF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586009) is 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1ccc(C(C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(OC)c2)CC2CCC(C(=O)O)CC2)cc1.

What is the InChIKey of 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is FBPXHVWNYGUIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-4-23-5-10-26(11-6-23)22(2)33(20-24-7-12-27(13-8-24)32(37)38)21-25-9-14-28(29(19-25)39-3)40-18-17-34-30(35)15-16-31(34)36/h5-6,9-11,14,19,22,24,27H,4,7-8,12-13,15-18,20-21H2,1-3H3,(H,37,38).

What are the key properties of 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 550.70 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-[1-(4-ethylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).