About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24819732) has the molecular formula C25H41N5O6
and a molecular weight of 507.63 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
Molecular Properties
| Compound Name | [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate |
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| PubChem CID | 24819732 |
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| Molecular Formula | C25H41N5O6 |
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| Molecular Weight | 507.63 g/mol |
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| Exact Mass | 507.31 |
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| IUPAC Name | [2-(3-methylpiperidin-1-yl)-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)N1CCCC(C)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C25H41N5O6/c1-4-6-8-15-29(22-23(26)30(14-7-5-2)25(35)27-24(22)34)19(31)11-12-21(33)36-17-20(32)28-13-9-10-18(3)16-28/h18H,4-17,26H2,1-3H3,(H,27,34,35) |
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| InChIKey | VOVFCVUHLYCNID-UHFFFAOYSA-N |
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| XLogP | 2.02 |
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| TPSA | 147.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.63 |
| LogP ≤ 5 | 2.02 |
| 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-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24819732) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCC(C)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is VOVFCVUHLYCNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O6/c1-4-6-8-15-29(22-23(26)30(14-7-5-2)25(35)27-24(22)34)19(31)11-12-21(33)36-17-20(32)28-13-9-10-18(3)16-28/h18H,4-17,26H2,1-3H3,(H,27,34,35).
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 507.63 g/mol, XLogP of 2.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24819732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).