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

C40H60N2O6 — CID 57162136

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

3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57162136) has the molecular formula C40H60N2O6 and a molecular weight of 664.93 g/mol. Its IUPAC name is 3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57162136
• Molecular Formula: C40H60N2O6
• Molecular Weight: 664.93 g/mol
• Exact Mass: 664.45
• IUPAC Name: 3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCC(C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)C1
• InChI: InChI=1S/C40H60N2O6/c1-6-7-8-9-10-11-15-19-30(24-28-17-13-12-14-18-28)38(46)42-31-21-16-20-29(25-31)33(26-34(43)44)35-32(22-23-41-35)36(45)37-39(2,3)27-47-40(4,5)48-37/h12-14,17-18,22-23,29-31,33,37,41H,6-11,15-16,19-21,24-27H2,1-5H3,(H,42,46)(H,43,44)
• InChIKey: TWUINVZRWVNFAM-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.93
LogP ≤ 5	8.61
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-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57162136) is 3-[3-(2-benzylundecanoylamino)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-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The canonical SMILES for 3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCC(C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)C1.

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

The InChIKey is TWUINVZRWVNFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O6/c1-6-7-8-9-10-11-15-19-30(24-28-17-13-12-14-18-28)38(46)42-31-21-16-20-29(25-31)33(26-34(43)44)35-32(22-23-41-35)36(45)37-39(2,3)27-47-40(4,5)48-37/h12-14,17-18,22-23,29-31,33,37,41H,6-11,15-16,19-21,24-27H2,1-5H3,(H,42,46)(H,43,44).

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

3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 664.93 g/mol, XLogP of 8.61, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-benzylundecanoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57162136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).