3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide

C25H47N5O3 — CID 178008589

About 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide

3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide (PubChem CID 178008589) has the molecular formula C25H47N5O3 and a molecular weight of 465.68 g/mol. Its IUPAC name is 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide.

Molecular Properties

• Compound Name: 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide
• PubChem CID: 178008589
• Molecular Formula: C25H47N5O3
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.37
• IUPAC Name: 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide
• SMILES: CCOCCC(C)(C)n1cc(C(C)(C)C(C)(C)C(=O)NCC(C)(CC)C(C)(C)C(N)=O)nn1
• InChI: InChI=1S/C25H47N5O3/c1-12-25(11,23(7,8)19(26)31)17-27-20(32)24(9,10)22(5,6)18-16-30(29-28-18)21(3,4)14-15-33-13-2/h16H,12-15,17H2,1-11H3,(H2,26,31)(H,27,32)
• InChIKey: POSLGRSNYKLCOB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide?

The IUPAC name of 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide (CID 178008589) is 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide.

What is the SMILES notation for 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide?

The canonical SMILES for 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide is CCOCCC(C)(C)n1cc(C(C)(C)C(C)(C)C(=O)NCC(C)(CC)C(C)(C)C(N)=O)nn1.

What is the InChIKey of 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide?

The InChIKey is POSLGRSNYKLCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O3/c1-12-25(11,23(7,8)19(26)31)17-27-20(32)24(9,10)22(5,6)18-16-30(29-28-18)21(3,4)14-15-33-13-2/h16H,12-15,17H2,1-11H3,(H2,26,31)(H,27,32).

What are the key properties of 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide?

3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide has a molecular weight of 465.68 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-[1-(4-ethoxy-2-methylbutan-2-yl)triazol-4-yl]-2,2,3-trimethylbutanoyl]amino]methyl]-2,2,3-trimethylpentanamide is sourced from PubChem (CID 178008589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).