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

C31H55N3O6 — CID 19893506

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

2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893506) has the molecular formula C31H55N3O6 and a molecular weight of 565.80 g/mol. Its IUPAC name is 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893506
• Molecular Formula: C31H55N3O6
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.41
• IUPAC Name: 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
• InChI: InChI=1S/C31H55N3O6/c1-6-7-8-9-10-12-16-30(17-15-18-30)34(27(32)38)31(19-13-11-14-20-31)23(26(36)37)21-33-25(35)24-28(2,3)22-39-29(4,5)40-24/h23-24H,6-22H2,1-5H3,(H2,32,38)(H,33,35)(H,36,37)
• InChIKey: ONEKBCMLYRLATO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	5.74
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-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893506) is 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1.

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

The InChIKey is ONEKBCMLYRLATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O6/c1-6-7-8-9-10-12-16-30(17-15-18-30)34(27(32)38)31(19-13-11-14-20-31)23(26(36)37)21-33-25(35)24-28(2,3)22-39-29(4,5)40-24/h23-24H,6-22H2,1-5H3,(H2,32,38)(H,33,35)(H,36,37).

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

2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 565.80 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[carbamoyl-(1-octylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).