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

C44H76N2O6 — CID 57103045

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

3-[2-(2-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57103045) has the molecular formula C44H76N2O6 and a molecular weight of 729.10 g/mol. Its IUPAC name is 3-[2-(2-decyldodecanoylamino)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-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57103045
• Molecular Formula: C44H76N2O6
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.57
• IUPAC Name: 3-[2-(2-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C44H76N2O6/c1-7-9-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-10-8-2)42(50)46-37-28-24-23-27-34(37)36(31-38(47)48)39-35(29-30-45-39)40(49)41-43(3,4)32-51-44(5,6)52-41/h29-30,33-34,36-37,41,45H,7-28,31-32H2,1-6H3,(H,46,50)(H,47,48)
• InChIKey: YAJFQXOCILGTRP-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.10
LogP ≤ 5	11.29
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-(2-decyldodecanoylamino)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-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57103045) is 3-[2-(2-decyldodecanoylamino)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-decyldodecanoylamino)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-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCC(CCCCCCCCCC)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

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

The InChIKey is YAJFQXOCILGTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N2O6/c1-7-9-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-10-8-2)42(50)46-37-28-24-23-27-34(37)36(31-38(47)48)39-35(29-30-45-39)40(49)41-43(3,4)32-51-44(5,6)52-41/h29-30,33-34,36-37,41,45H,7-28,31-32H2,1-6H3,(H,46,50)(H,47,48).

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

3-[2-(2-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 729.10 g/mol, XLogP of 11.29, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-decyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57103045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).