3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C38H64N2O6 — CID 57187263

About 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57187263) has the molecular formula C38H64N2O6 and a molecular weight of 644.94 g/mol. Its IUPAC name is 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57187263
• Molecular Formula: C38H64N2O6
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.48
• IUPAC Name: 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCCCC(CC)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C38H64N2O6/c1-7-9-10-11-12-13-14-15-16-17-20-27(8-2)36(44)40-31-22-19-18-21-28(31)30(25-32(41)42)33-29(23-24-39-33)34(43)35-37(3,4)26-45-38(5,6)46-35/h23-24,27-28,30-31,35,39H,7-22,25-26H2,1-6H3,(H,40,44)(H,41,42)
• InChIKey: JXWNYXTZUQWBJG-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57187263) is 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

What is the SMILES notation for 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The canonical SMILES for 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCCCC(CC)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The InChIKey is JXWNYXTZUQWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O6/c1-7-9-10-11-12-13-14-15-16-17-20-27(8-2)36(44)40-31-22-19-18-21-28(31)30(25-32(41)42)33-29(23-24-39-33)34(43)35-37(3,4)26-45-38(5,6)46-35/h23-24,27-28,30-31,35,39H,7-22,25-26H2,1-6H3,(H,40,44)(H,41,42).

What are the key properties of 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 644.94 g/mol, XLogP of 8.95, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-ethyltetradecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57187263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).