2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C42H62N2O6 — CID 67940075

About 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67940075) has the molecular formula C42H62N2O6 and a molecular weight of 690.97 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 67940075
• Molecular Formula: C42H62N2O6
• Molecular Weight: 690.97 g/mol
• Exact Mass: 690.46
• IUPAC Name: 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCC(C(=O)N[C@H]1CCCC[C@H]1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H62N2O6/c1-6-7-8-9-10-11-12-21-28-42(31-22-15-13-16-23-31,32-24-17-14-18-25-32)39(48)44-35-27-20-19-26-33(35)34(38(46)47)29-43-37(45)36-40(2,3)30-49-41(4,5)50-36/h13-18,22-25,33-36H,6-12,19-21,26-30H2,1-5H3,(H,43,45)(H,44,48)(H,46,47)/t33-,34?,35-,36?/m0/s1
• InChIKey: WXYDTGHVHWHNQI-YWPBSHPKSA-N
• XLogP: 8.17
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.97
LogP ≤ 5	8.17
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 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67940075) is 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC(C(=O)N[C@H]1CCCC[C@H]1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)(c1ccccc1)c1ccccc1.

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

The InChIKey is WXYDTGHVHWHNQI-YWPBSHPKSA-N. The full InChI is InChI=1S/C42H62N2O6/c1-6-7-8-9-10-11-12-21-28-42(31-22-15-13-16-23-31,32-24-17-14-18-25-32)39(48)44-35-27-20-19-26-33(35)34(38(46)47)29-43-37(45)36-40(2,3)30-49-41(4,5)50-36/h13-18,22-25,33-36H,6-12,19-21,26-30H2,1-5H3,(H,43,45)(H,44,48)(H,46,47)/t33-,34?,35-,36?/m0/s1.

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

2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 690.97 g/mol, XLogP of 8.17, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-(2,2-diphenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67940075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).