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

C38H62N2O6 — CID 57044076

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

3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid (PubChem CID 57044076) has the molecular formula C38H62N2O6 and a molecular weight of 642.92 g/mol. Its IUPAC name is 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid
• PubChem CID: 57044076
• Molecular Formula: C38H62N2O6
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.46
• IUPAC Name: 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid
• SMILES: CCCCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1
• InChI: InChI=1S/C38H62N2O6/c1-6-7-8-9-10-11-12-13-16-21-38(22-17-23-38)35(44)40-30-19-15-14-18-27(30)29(25-31(41)42)32-28(20-24-39-32)33(43)34-36(2,3)26-45-37(4,5)46-34/h20,24,27,29-30,34,39H,6-19,21-23,25-26H2,1-5H3,(H,40,44)(H,41,42)
• InChIKey: PUPFSMCBOHXZGL-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	8.70
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-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid?

The IUPAC name of 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid (CID 57044076) is 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid.

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

The canonical SMILES for 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid is CCCCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1.

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

The InChIKey is PUPFSMCBOHXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O6/c1-6-7-8-9-10-11-12-13-16-21-38(22-17-23-38)35(44)40-30-19-15-14-18-27(30)29(25-31(41)42)32-28(20-24-39-32)33(43)34-36(2,3)26-45-37(4,5)46-34/h20,24,27,29-30,34,39H,6-19,21-23,25-26H2,1-5H3,(H,40,44)(H,41,42).

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

3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid has a molecular weight of 642.92 g/mol, XLogP of 8.70, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]-3-[2-[(1-undecylcyclobutanecarbonyl)amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 57044076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).