About [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24978854) has the molecular formula C29H42N4O6
and a molecular weight of 542.68 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
Molecular Properties
| Compound Name | [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate |
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| PubChem CID | 24978854 |
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| Molecular Formula | C29H42N4O6 |
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| Molecular Weight | 542.68 g/mol |
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| Exact Mass | 542.31 |
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| IUPAC Name | [2-(4-butan-2-ylphenyl)-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)c1ccc(C(C)CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C29H42N4O6/c1-5-8-10-18-32(26-27(30)33(17-9-6-2)29(38)31-28(26)37)24(35)15-16-25(36)39-19-23(34)22-13-11-21(12-14-22)20(4)7-3/h11-14,20H,5-10,15-19,30H2,1-4H3,(H,31,37,38) |
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| InChIKey | OQFSFYCLBNXYTO-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.68 |
| LogP ≤ 5 | 4.16 |
| 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-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24978854) is [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(C(C)CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is OQFSFYCLBNXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-5-8-10-18-32(26-27(30)33(17-9-6-2)29(38)31-28(26)37)24(35)15-16-25(36)39-19-23(34)22-13-11-21(12-14-22)20(4)7-3/h11-14,20H,5-10,15-19,30H2,1-4H3,(H,31,37,38).
What are the key properties of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 542.68 g/mol, XLogP of 4.16, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24978854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).