About (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate
(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 123369804) has the molecular formula C20H27N2O12P
and a molecular weight of 518.41 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate.
Molecular Properties
| Compound Name | (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate |
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| PubChem CID | 123369804 |
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| Molecular Formula | C20H27N2O12P |
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| Molecular Weight | 518.41 g/mol |
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| Exact Mass | 518.13 |
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| IUPAC Name | (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate |
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| SMILES | O=C(Cc1ccc(OP(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O |
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| InChI | InChI=1S/C20H27N2O12P/c23-17(13-15-1-3-16(4-2-15)34-35(27,28)29)21-7-8-30-9-10-31-11-12-32-14-20(26)33-22-18(24)5-6-19(22)25/h1-6,24-25H,7-14H2,(H,21,23)(H2,27,28,29) |
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| InChIKey | GDMSYWUNDLHAQW-UHFFFAOYSA-N |
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| XLogP | -0.27 |
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| TPSA | 195.24 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.41 |
| LogP ≤ 5 | -0.27 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate (CID 123369804) is (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate is O=C(Cc1ccc(OP(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is GDMSYWUNDLHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O12P/c23-17(13-15-1-3-16(4-2-15)34-35(27,28)29)21-7-8-30-9-10-31-11-12-32-14-20(26)33-22-18(24)5-6-19(22)25/h1-6,24-25H,7-14H2,(H,21,23)(H2,27,28,29).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 518.41 g/mol, XLogP of -0.27, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 123369804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).