About [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24819760) has the molecular formula C26H36N4O7
and a molecular weight of 516.60 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
Molecular Properties
| Compound Name | [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate |
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| PubChem CID | 24819760 |
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| Molecular Formula | C26H36N4O7 |
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| Molecular Weight | 516.60 g/mol |
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| Exact Mass | 516.26 |
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| IUPAC Name | [2-(3-methoxyphenyl)-2-oxoethyl] 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)c1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C26H36N4O7/c1-4-6-8-15-29(23-24(27)30(14-7-5-2)26(35)28-25(23)34)21(32)12-13-22(33)37-17-20(31)18-10-9-11-19(16-18)36-3/h9-11,16H,4-8,12-15,17,27H2,1-3H3,(H,28,34,35) |
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| InChIKey | GBVZEPFJLPUCBJ-UHFFFAOYSA-N |
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| XLogP | 2.66 |
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| TPSA | 153.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.60 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 2 |
| 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-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24819760) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)c1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is GBVZEPFJLPUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-4-6-8-15-29(23-24(27)30(14-7-5-2)26(35)28-25(23)34)21(32)12-13-22(33)37-17-20(31)18-10-9-11-19(16-18)36-3/h9-11,16H,4-8,12-15,17,27H2,1-3H3,(H,28,34,35).
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 516.60 g/mol, XLogP of 2.66, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24819760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).