2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C34H63N3O6 — CID 67795955

About 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67795955) has the molecular formula C34H63N3O6 and a molecular weight of 609.89 g/mol. Its IUPAC name is 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 67795955
• Molecular Formula: C34H63N3O6
• Molecular Weight: 609.89 g/mol
• Exact Mass: 609.47
• IUPAC Name: 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCC(CCCCC)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCC1
• InChI: InChI=1S/C34H63N3O6/c1-7-9-11-12-13-14-15-17-21-26(20-16-10-8-2)37(31(35)41)34(22-18-19-23-34)27(30(39)40)24-36-29(38)28-32(3,4)25-42-33(5,6)43-28/h26-28H,7-25H2,1-6H3,(H2,35,41)(H,36,38)(H,39,40)
• InChIKey: SIMKJQQELJFVSA-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.89
LogP ≤ 5	7.15
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(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67795955) is 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC(CCCCC)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCC1.

What is the InChIKey of 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is SIMKJQQELJFVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O6/c1-7-9-11-12-13-14-15-17-21-26(20-16-10-8-2)37(31(35)41)34(22-18-19-23-34)27(30(39)40)24-36-29(38)28-32(3,4)25-42-33(5,6)43-28/h26-28H,7-25H2,1-6H3,(H2,35,41)(H,36,38)(H,39,40).

What are the key properties of 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 609.89 g/mol, XLogP of 7.15, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67795955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).