About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide (PubChem CID 23526537) has the molecular formula C20H30N3O7PS
and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide.
Molecular Properties
| Compound Name | 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide |
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| PubChem CID | 23526537 |
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| Molecular Formula | C20H30N3O7PS |
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| Molecular Weight | 487.52 g/mol |
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| Exact Mass | 487.15 |
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| IUPAC Name | 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide |
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| SMILES | CC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S |
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| InChI | InChI=1S/C20H30N3O7PS/c1-15(20(28)31-32)4-2-3-8-21-17(25)14-30-13-12-29-11-9-22-16(24)7-10-23-18(26)5-6-19(23)27/h5-6,15H,2-4,7-14H2,1H3,(H,21,25)(H,22,24) |
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| InChIKey | DYHZNQCSJUKLPV-UHFFFAOYSA-N |
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| XLogP | 0.31 |
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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 | 18 |
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| Heavy Atoms | 32 |
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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 | 487.52 |
| LogP ≤ 5 | 0.31 |
| 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-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide (CID 23526537) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide is CC(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-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?
The InChIKey is DYHZNQCSJUKLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3O7PS/c1-15(20(28)31-32)4-2-3-8-21-17(25)14-30-13-12-29-11-9-22-16(24)7-10-23-18(26)5-6-19(23)27/h5-6,15H,2-4,7-14H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide has a molecular weight of 487.52 g/mol, XLogP of 0.31, 18 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-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 23526537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).