About (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate
(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate (PubChem CID 123505032) has the molecular formula C23H34N2O8
and a molecular weight of 466.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate.
Molecular Properties
| Compound Name | (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate |
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| PubChem CID | 123505032 |
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| Molecular Formula | C23H34N2O8 |
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| Molecular Weight | 466.53 g/mol |
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| Exact Mass | 466.23 |
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| IUPAC Name | (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate |
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| SMILES | C=C1CCC(=O)N1OC(=O)CCC(C)(CC)OCCC(C)(CC)C(=O)On1c(O)ccc1O |
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| InChI | InChI=1S/C23H34N2O8/c1-6-22(4,21(30)33-25-18(27)10-11-19(25)28)14-15-31-23(5,7-2)13-12-20(29)32-24-16(3)8-9-17(24)26/h10-11,27-28H,3,6-9,12-15H2,1-2,4-5H3 |
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| InChIKey | FATIOGSEUXYBJD-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 127.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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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 | 466.53 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate (CID 123505032) is (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate is C=C1CCC(=O)N1OC(=O)CCC(C)(CC)OCCC(C)(CC)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
The InChIKey is FATIOGSEUXYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-6-22(4,21(30)33-25-18(27)10-11-19(25)28)14-15-31-23(5,7-2)13-12-20(29)32-24-16(3)8-9-17(24)26/h10-11,27-28H,3,6-9,12-15H2,1-2,4-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate has a molecular weight of 466.53 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate is sourced from PubChem (CID 123505032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).