About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide (PubChem CID 23526538) has the molecular formula C21H32N3O7PS
and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide.
Molecular Properties
| Compound Name | 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide |
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| PubChem CID | 23526538 |
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| Molecular Formula | C21H32N3O7PS |
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| Molecular Weight | 501.54 g/mol |
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| Exact Mass | 501.17 |
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| IUPAC Name | 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide |
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| SMILES | CCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S |
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| InChI | InChI=1S/C21H32N3O7PS/c1-2-16(21(29)32-33)5-3-4-9-22-18(26)15-31-14-13-30-12-10-23-17(25)8-11-24-19(27)6-7-20(24)28/h6-7,16H,2-5,8-15H2,1H3,(H,22,26)(H,23,25) |
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| InChIKey | YMMOPGHWWNTDFA-UHFFFAOYSA-N |
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| XLogP | 0.70 |
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| TPSA | 131.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.54 |
| LogP ≤ 5 | 0.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide (CID 23526538) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide is CCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is YMMOPGHWWNTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O7PS/c1-2-16(21(29)32-33)5-3-4-9-22-18(26)15-31-14-13-30-12-10-23-17(25)8-11-24-19(27)6-7-20(24)28/h6-7,16H,2-5,8-15H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 501.54 g/mol, XLogP of 0.70, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 23526538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).