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

C39H67N3O6 — CID 57008426

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

3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57008426) has the molecular formula C39H67N3O6 and a molecular weight of 673.98 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)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-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57008426
• Molecular Formula: C39H67N3O6
• Molecular Weight: 673.98 g/mol
• Exact Mass: 673.50
• IUPAC Name: 3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCCC(NC(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)(C)C
• InChI: InChI=1S/C39H67N3O6/c1-9-10-11-12-13-14-15-16-17-22-31(37(2,3)4)42-36(46)41-30-21-19-18-20-27(30)29(25-32(43)44)33-28(23-24-40-33)34(45)35-38(5,6)26-47-39(7,8)48-35/h23-24,27,29-31,35,40H,9-22,25-26H2,1-8H3,(H,43,44)(H2,41,42,46)
• InChIKey: GDHJVAJQAHZBJM-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.98
LogP ≤ 5	9.13
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-(2,2-dimethyltetradecan-3-ylcarbamoylamino)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-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57008426) is 3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)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-(2,2-dimethyltetradecan-3-ylcarbamoylamino)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-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCCC(NC(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)(C)C.

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

The InChIKey is GDHJVAJQAHZBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N3O6/c1-9-10-11-12-13-14-15-16-17-22-31(37(2,3)4)42-36(46)41-30-21-19-18-20-27(30)29(25-32(43)44)33-28(23-24-40-33)34(45)35-38(5,6)26-47-39(7,8)48-35/h23-24,27,29-31,35,40H,9-22,25-26H2,1-8H3,(H,43,44)(H2,41,42,46).

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

3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 673.98 g/mol, XLogP of 9.13, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57008426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).