About N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide
N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide (PubChem CID 59711538) has the molecular formula C26H53N3O11S2
and a molecular weight of 647.85 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide.
Molecular Properties
| Compound Name | N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide |
|---|
| PubChem CID | 59711538 |
|---|
| Molecular Formula | C26H53N3O11S2 |
|---|
| Molecular Weight | 647.85 g/mol |
|---|
| Exact Mass | 647.31 |
|---|
| IUPAC Name | N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide |
|---|
| SMILES | CS(=O)(=O)SCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCN |
|---|
| InChI | InChI=1S/C26H53N3O11S2/c1-42(32,33)41-24-2-5-25(30)28-8-3-10-34-14-18-38-19-15-35-11-4-9-29-26(31)6-12-36-16-20-39-22-23-40-21-17-37-13-7-27/h2-24,27H2,1H3,(H,28,30)(H,29,31) |
|---|
| InChIKey | DIGQEWLAZMDLQY-UHFFFAOYSA-N |
|---|
| XLogP | -0.06 |
|---|
| TPSA | 182.97 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 33 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 647.85 |
| LogP ≤ 5 | -0.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide?
The IUPAC name of N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide (CID 59711538) is N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide.
What is the SMILES notation for N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide?
The canonical SMILES for N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide is CS(=O)(=O)SCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCN.
What is the InChIKey of N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide?
The InChIKey is DIGQEWLAZMDLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N3O11S2/c1-42(32,33)41-24-2-5-25(30)28-8-3-10-34-14-18-38-19-15-35-11-4-9-29-26(31)6-12-36-16-20-39-22-23-40-21-17-37-13-7-27/h2-24,27H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide?
N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide has a molecular weight of 647.85 g/mol, XLogP of -0.06, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-methylsulfonylsulfanylbutanamide is sourced from PubChem (CID 59711538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).