N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide

C39H71N5O14S — CID 157366443

About N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide

N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide (PubChem CID 157366443) has the molecular formula C39H71N5O14S and a molecular weight of 866.08 g/mol. Its IUPAC name is N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide
• PubChem CID: 157366443
• Molecular Formula: C39H71N5O14S
• Molecular Weight: 866.08 g/mol
• Exact Mass: 865.47
• IUPAC Name: N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide
• SMILES: C=C(O)C1CSC(CC(=O)NCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn2)C(=O)N1
• InChI: InChI=1S/C39H71N5O14S/c1-33(45)35-32-59-36(38(47)41-35)29-37(46)40-30-34-31-44(43-42-34)6-8-49-10-12-51-14-16-53-18-20-55-22-24-57-26-28-58-27-25-56-23-21-54-19-17-52-15-13-50-11-9-48-7-5-39(2,3)4/h31,35-36,45H,1,5-30,32H2,2-4H3,(H,40,46)(H,41,47)
• InChIKey: HPQCBJHEPPBYLA-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 210.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.08
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide?

The IUPAC name of N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide (CID 157366443) is N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide.

What is the SMILES notation for N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide?

The canonical SMILES for N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide is C=C(O)C1CSC(CC(=O)NCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn2)C(=O)N1.

What is the InChIKey of N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide?

The InChIKey is HPQCBJHEPPBYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N5O14S/c1-33(45)35-32-59-36(38(47)41-35)29-37(46)40-30-34-31-44(43-42-34)6-8-49-10-12-51-14-16-53-18-20-55-22-24-57-26-28-58-27-25-56-23-21-54-19-17-52-15-13-50-11-9-48-7-5-39(2,3)4/h31,35-36,45H,1,5-30,32H2,2-4H3,(H,40,46)(H,41,47).

What are the key properties of N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide?

N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide has a molecular weight of 866.08 g/mol, XLogP of 1.58, 40 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-2-[5-(1-hydroxyethenyl)-3-oxothiomorpholin-2-yl]acetamide is sourced from PubChem (CID 157366443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).