About (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
(2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate (PubChem CID 123193140) has the molecular formula C24H38N2O10
and a molecular weight of 514.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate.
Molecular Properties
| Compound Name | (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate |
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| PubChem CID | 123193140 |
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| Molecular Formula | C24H38N2O10 |
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| Molecular Weight | 514.57 g/mol |
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| Exact Mass | 514.25 |
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| IUPAC Name | (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate |
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| SMILES | CC(C)(CCCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCCC(=O)ON1C(=O)CCC1O |
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| InChI | InChI=1S/C24H38N2O10/c1-23(2,13-5-7-21(31)35-25-17(27)9-10-18(25)28)34-16-14-24(3,4)33-15-6-8-22(32)36-26-19(29)11-12-20(26)30/h9-10,19,27-29H,5-8,11-16H2,1-4H3 |
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| InChIKey | IDNGSKPFSDGJDL-UHFFFAOYSA-N |
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| XLogP | 2.18 |
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| TPSA | 156.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.57 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate (CID 123193140) is (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate is CC(C)(CCCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCCC(=O)ON1C(=O)CCC1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
The InChIKey is IDNGSKPFSDGJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O10/c1-23(2,13-5-7-21(31)35-25-17(27)9-10-18(25)28)34-16-14-24(3,4)33-15-6-8-22(32)36-26-19(29)11-12-20(26)30/h9-10,19,27-29H,5-8,11-16H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
(2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate has a molecular weight of 514.57 g/mol, XLogP of 2.18, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate is sourced from PubChem (CID 123193140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).