About 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 58341001) has the molecular formula C18H29N3O9S2
and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate |
|---|
| PubChem CID | 58341001 |
|---|
| Molecular Formula | C18H29N3O9S2 |
|---|
| Molecular Weight | 497.58 g/mol |
|---|
| Exact Mass | 497.14 |
|---|
| IUPAC Name | 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate |
|---|
| SMILES | [3H]SOSC1=CC(=O)N(CCCC(=O)NCCOCCOCCNC(=O)OCCOC)C1=O |
|---|
| InChI | InChI=1S/C18H29N3O9S2/c1-26-9-12-29-18(25)20-5-8-28-11-10-27-7-4-19-15(22)3-2-6-21-16(23)13-14(17(21)24)32-30-31/h13,31H,2-12H2,1H3,(H,19,22)(H,20,25)/i/hT |
|---|
| InChIKey | ILWDNRDTKNWVOA-MNYXATJNSA-N |
|---|
| XLogP | 0.05 |
|---|
| TPSA | 141.73 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 19 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 497.58 |
| LogP ≤ 5 | 0.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate 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 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 58341001) is 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate is [3H]SOSC1=CC(=O)N(CCCC(=O)NCCOCCOCCNC(=O)OCCOC)C1=O.
What is the InChIKey of 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is ILWDNRDTKNWVOA-MNYXATJNSA-N. The full InChI is InChI=1S/C18H29N3O9S2/c1-26-9-12-29-18(25)20-5-8-28-11-10-27-7-4-19-15(22)3-2-6-21-16(23)13-14(17(21)24)32-30-31/h13,31H,2-12H2,1H3,(H,19,22)(H,20,25)/i/hT.
What are the key properties of 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 497.58 g/mol, XLogP of 0.05, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[2-[2-[2-[4-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 58341001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).