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

C37H67N3O6 — CID 57000547

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

3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 57000547) has the molecular formula C37H67N3O6 and a molecular weight of 649.96 g/mol. Its IUPAC name is 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 57000547
• Molecular Formula: C37H67N3O6
• Molecular Weight: 649.96 g/mol
• Exact Mass: 649.50
• IUPAC Name: 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC=NC(=O)NC1CCCCC1C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C37H67N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-38-35(44)40-30-25-22-21-24-29(30)31(27-32(41)42)39-34(43)33-36(2,3)28-45-37(4,5)46-33/h26,29-31,33H,6-25,27-28H2,1-5H3,(H,39,43)(H,40,44)(H,41,42)
• InChIKey: GQJFSSLSFCMPDH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.96
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 57000547) is 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCCCCCCCCC=NC(=O)NC1CCCCC1C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C.

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

The InChIKey is GQJFSSLSFCMPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-38-35(44)40-30-25-22-21-24-29(30)31(27-32(41)42)39-34(43)33-36(2,3)28-45-37(4,5)46-33/h26,29-31,33H,6-25,27-28H2,1-5H3,(H,39,43)(H,40,44)(H,41,42).

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

3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 649.96 g/mol, XLogP of 8.72, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(octadecylidenecarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 57000547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).