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

C41H62N2O6 — CID 57036476

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

3-[2-(2-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57036476) has the molecular formula C41H62N2O6 and a molecular weight of 678.96 g/mol. Its IUPAC name is 3-[2-(2-benzyldodecanoylamino)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-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57036476
• Molecular Formula: C41H62N2O6
• Molecular Weight: 678.96 g/mol
• Exact Mass: 678.46
• IUPAC Name: 3-[2-(2-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C41H62N2O6/c1-6-7-8-9-10-11-12-16-21-30(26-29-19-14-13-15-20-29)39(47)43-34-23-18-17-22-31(34)33(27-35(44)45)36-32(24-25-42-36)37(46)38-40(2,3)28-48-41(4,5)49-38/h13-15,19-20,24-25,30-31,33-34,38,42H,6-12,16-18,21-23,26-28H2,1-5H3,(H,43,47)(H,44,45)
• InChIKey: QHKBQTJJQVKVBA-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.96
LogP ≤ 5	9.00
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-benzyldodecanoylamino)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-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57036476) is 3-[2-(2-benzyldodecanoylamino)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-benzyldodecanoylamino)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-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

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

The InChIKey is QHKBQTJJQVKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O6/c1-6-7-8-9-10-11-12-16-21-30(26-29-19-14-13-15-20-29)39(47)43-34-23-18-17-22-31(34)33(27-35(44)45)36-32(24-25-42-36)37(46)38-40(2,3)28-48-41(4,5)49-38/h13-15,19-20,24-25,30-31,33-34,38,42H,6-12,16-18,21-23,26-28H2,1-5H3,(H,43,47)(H,44,45).

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

3-[2-(2-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 678.96 g/mol, XLogP of 9.00, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-benzyldodecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57036476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).