3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C38H65N3O6 — CID 57179482

About 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57179482) has the molecular formula C38H65N3O6 and a molecular weight of 659.95 g/mol. Its IUPAC name is 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57179482
• Molecular Formula: C38H65N3O6
• Molecular Weight: 659.95 g/mol
• Exact Mass: 659.49
• IUPAC Name: 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCC(CCCCC)NC(=O)NC1CCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C38H65N3O6/c1-7-9-11-12-13-14-15-17-20-27(19-16-10-8-2)40-36(45)41-31-22-18-21-28(31)30(25-32(42)43)33-29(23-24-39-33)34(44)35-37(3,4)26-46-38(5,6)47-35/h23-24,27-28,30-31,35,39H,7-22,25-26H2,1-6H3,(H,42,43)(H2,40,41,45)
• InChIKey: QFHDQGGHTNEMTA-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.95
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
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-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57179482) is 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-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-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The canonical SMILES for 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCC(CCCCC)NC(=O)NC1CCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The InChIKey is QFHDQGGHTNEMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N3O6/c1-7-9-11-12-13-14-15-17-20-27(19-16-10-8-2)40-36(45)41-31-22-18-21-28(31)30(25-32(42)43)33-29(23-24-39-33)34(44)35-37(3,4)26-46-38(5,6)47-35/h23-24,27-28,30-31,35,39H,7-22,25-26H2,1-6H3,(H,42,43)(H2,40,41,45).

What are the key properties of 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 659.95 g/mol, XLogP of 8.88, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57179482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).