About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 25162831) has the molecular formula C28H31N5O6
and a molecular weight of 533.59 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate |
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| PubChem CID | 25162831 |
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| Molecular Formula | C28H31N5O6 |
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| Molecular Weight | 533.59 g/mol |
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| Exact Mass | 533.23 |
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| IUPAC Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate |
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| SMILES | CCc1ccc(N2CC(C(=O)OCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)cc1 |
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| InChI | InChI=1S/C28H31N5O6/c1-3-18-10-12-21(13-11-18)32-16-20(14-22(32)34)27(37)39-17-23(35)31(4-2)24-25(29)33(28(38)30-26(24)36)15-19-8-6-5-7-9-19/h5-13,20H,3-4,14-17,29H2,1-2H3,(H,30,36,38) |
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| InChIKey | SWPVUDKRCAUOMY-UHFFFAOYSA-N |
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| XLogP | 1.68 |
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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 | 9 |
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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 | 533.59 |
| LogP ≤ 5 | 1.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 25162831) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)cc1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SWPVUDKRCAUOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-3-18-10-12-21(13-11-18)32-16-20(14-22(32)34)27(37)39-17-23(35)31(4-2)24-25(29)33(28(38)30-26(24)36)15-19-8-6-5-7-9-19/h5-13,20H,3-4,14-17,29H2,1-2H3,(H,30,36,38).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 25162831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).