3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C42H73N3O6 — CID 56989367

About 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 56989367) has the molecular formula C42H73N3O6 and a molecular weight of 716.06 g/mol. Its IUPAC name is 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 56989367
• Molecular Formula: C42H73N3O6
• Molecular Weight: 716.06 g/mol
• Exact Mass: 715.55
• IUPAC Name: 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCC(CCCCCCC)NC(=O)NC1CCCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C42H73N3O6/c1-7-9-11-13-14-15-17-20-24-31(23-19-16-12-10-8-2)44-40(49)45-35-26-22-18-21-25-32(35)34(29-36(46)47)37-33(27-28-43-37)38(48)39-41(3,4)30-50-42(5,6)51-39/h27-28,31-32,34-35,39,43H,7-26,29-30H2,1-6H3,(H,46,47)(H2,44,45,49)
• InChIKey: RVPYOVROXXONTO-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.06
LogP ≤ 5	10.44
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-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 56989367) is 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-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-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The canonical SMILES for 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCC(CCCCCCC)NC(=O)NC1CCCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The InChIKey is RVPYOVROXXONTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73N3O6/c1-7-9-11-13-14-15-17-20-24-31(23-19-16-12-10-8-2)44-40(49)45-35-26-22-18-21-25-32(35)34(29-36(46)47)37-33(27-28-43-37)38(48)39-41(3,4)30-50-42(5,6)51-39/h27-28,31-32,34-35,39,43H,7-26,29-30H2,1-6H3,(H,46,47)(H2,44,45,49).

What are the key properties of 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 716.06 g/mol, XLogP of 10.44, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 56989367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).