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

C34H55N3O6 — CID 19893645

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

2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893645) has the molecular formula C34H55N3O6 and a molecular weight of 601.83 g/mol. Its IUPAC name is 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893645
• Molecular Formula: C34H55N3O6
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.41
• IUPAC Name: 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
• InChI: InChI=1S/C34H55N3O6/c1-6-7-8-9-10-17-22-37(24-26-18-13-11-14-19-26)31(41)36-34(20-15-12-16-21-34)27(30(39)40)23-35-29(38)28-32(2,3)25-42-33(4,5)43-28/h11,13-14,18-19,27-28H,6-10,12,15-17,20-25H2,1-5H3,(H,35,38)(H,36,41)(H,39,40)
• InChIKey: UIDICYIVHDCEHO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	6.26
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-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893645) is 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.

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

The InChIKey is UIDICYIVHDCEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O6/c1-6-7-8-9-10-17-22-37(24-26-18-13-11-14-19-26)31(41)36-34(20-15-12-16-21-34)27(30(39)40)23-35-29(38)28-32(2,3)25-42-33(4,5)43-28/h11,13-14,18-19,27-28H,6-10,12,15-17,20-25H2,1-5H3,(H,35,38)(H,36,41)(H,39,40).

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

2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 601.83 g/mol, XLogP of 6.26, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[benzyl(octyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).