About (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate
(2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate (PubChem CID 123288537) has the molecular formula C22H36N2O8
and a molecular weight of 456.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate.
Molecular Properties
| Compound Name | (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate |
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| PubChem CID | 123288537 |
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| Molecular Formula | C22H36N2O8 |
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| Molecular Weight | 456.54 g/mol |
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| Exact Mass | 456.25 |
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| IUPAC Name | (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate |
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| SMILES | CC(C)(C)OC(=O)NCCOC(C)(C)CCOC1(C)CC1CC(=O)On1c(O)ccc1O |
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| InChI | InChI=1S/C22H36N2O8/c1-20(2,3)31-19(28)23-10-12-29-21(4,5)9-11-30-22(6)14-15(22)13-18(27)32-24-16(25)7-8-17(24)26/h7-8,15,25-26H,9-14H2,1-6H3,(H,23,28) |
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| InChIKey | FBEUMVSEQJQOGJ-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 128.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 456.54 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate (CID 123288537) is (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate is CC(C)(C)OC(=O)NCCOC(C)(C)CCOC1(C)CC1CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate?
The InChIKey is FBEUMVSEQJQOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-20(2,3)31-19(28)23-10-12-29-21(4,5)9-11-30-22(6)14-15(22)13-18(27)32-24-16(25)7-8-17(24)26/h7-8,15,25-26H,9-14H2,1-6H3,(H,23,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate has a molecular weight of 456.54 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[2-methyl-2-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]butoxy]cyclopropyl]acetate is sourced from PubChem (CID 123288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).