About 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide
2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 59331209) has the molecular formula C18H31N3O7S
and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide.
Molecular Properties
| Compound Name | 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide |
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| PubChem CID | 59331209 |
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| Molecular Formula | C18H31N3O7S |
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| Molecular Weight | 433.53 g/mol |
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| Exact Mass | 433.19 |
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| IUPAC Name | 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide |
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| SMILES | COCC(=O)NCCOCCOCCNCCCC(=O)N1C(=O)CC(SC)C1=O |
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| InChI | InChI=1S/C18H31N3O7S/c1-26-13-15(22)20-7-9-28-11-10-27-8-6-19-5-3-4-16(23)21-17(24)12-14(29-2)18(21)25/h14,19H,3-13H2,1-2H3,(H,20,22) |
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| InChIKey | FAEMUMHJQNURRX-UHFFFAOYSA-N |
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| XLogP | -0.83 |
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| TPSA | 123.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 433.53 |
| LogP ≤ 5 | -0.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide (CID 59331209) is 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide is COCC(=O)NCCOCCOCCNCCCC(=O)N1C(=O)CC(SC)C1=O.
What is the InChIKey of 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is FAEMUMHJQNURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7S/c1-26-13-15(22)20-7-9-28-11-10-27-8-6-19-5-3-4-16(23)21-17(24)12-14(29-2)18(21)25/h14,19H,3-13H2,1-2H3,(H,20,22).
What are the key properties of 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide?
2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 433.53 g/mol, XLogP of -0.83, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[2-[2-[[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]amino]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 59331209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).