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

C42H70N2O6 — CID 57186512

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

3-[2-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57186512) has the molecular formula C42H70N2O6 and a molecular weight of 699.03 g/mol. Its IUPAC name is 3-[2-[(1-pentadecylcyclobutanecarbonyl)amino]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-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57186512
• Molecular Formula: C42H70N2O6
• Molecular Weight: 699.03 g/mol
• Exact Mass: 698.52
• IUPAC Name: 3-[2-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1
• InChI: InChI=1S/C42H70N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-25-42(26-21-27-42)39(48)44-34-23-19-18-22-31(34)33(29-35(45)46)36-32(24-28-43-36)37(47)38-40(2,3)30-49-41(4,5)50-38/h24,28,31,33-34,38,43H,6-23,25-27,29-30H2,1-5H3,(H,44,48)(H,45,46)
• InChIKey: PMDSBIKUEUWDJF-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.03
LogP ≤ 5	10.26
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-[(1-pentadecylcyclobutanecarbonyl)amino]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-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57186512) is 3-[2-[(1-pentadecylcyclobutanecarbonyl)amino]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-[(1-pentadecylcyclobutanecarbonyl)amino]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-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1.

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

The InChIKey is PMDSBIKUEUWDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-25-42(26-21-27-42)39(48)44-34-23-19-18-22-31(34)33(29-35(45)46)36-32(24-28-43-36)37(47)38-40(2,3)30-49-41(4,5)50-38/h24,28,31,33-34,38,43H,6-23,25-27,29-30H2,1-5H3,(H,44,48)(H,45,46).

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

3-[2-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 699.03 g/mol, XLogP of 10.26, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-pentadecylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57186512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).