About [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24981522) has the molecular formula C28H40N4O6
and a molecular weight of 528.65 g/mol. Its IUPAC name is [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
Molecular Properties
| Compound Name | [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate |
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| PubChem CID | 24981522 |
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| Molecular Formula | C28H40N4O6 |
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| Molecular Weight | 528.65 g/mol |
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| Exact Mass | 528.29 |
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| IUPAC Name | [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate |
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| SMILES | CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(CCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C28H40N4O6/c1-4-7-9-18-31(25-26(29)32(17-8-5-2)28(37)30-27(25)36)23(34)15-16-24(35)38-19-22(33)21-13-11-20(10-6-3)12-14-21/h11-14H,4-10,15-19,29H2,1-3H3,(H,30,36,37) |
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| InChIKey | SBYKRTHLSXFHMA-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 144.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.65 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24981522) is [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(CCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is SBYKRTHLSXFHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-4-7-9-18-31(25-26(29)32(17-8-5-2)28(37)30-27(25)36)23(34)15-16-24(35)38-19-22(33)21-13-11-20(10-6-3)12-14-21/h11-14H,4-10,15-19,29H2,1-3H3,(H,30,36,37).
What are the key properties of [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 528.65 g/mol, XLogP of 3.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24981522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).