About (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate
(2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate (PubChem CID 166865375) has the molecular formula C21H28N2O6
and a molecular weight of 404.46 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate |
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| PubChem CID | 166865375 |
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| Molecular Formula | C21H28N2O6 |
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| Molecular Weight | 404.46 g/mol |
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| Exact Mass | 404.19 |
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| IUPAC Name | (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate |
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| SMILES | CCC1C=CC(C)CC1C(=O)CN(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O |
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| InChI | InChI=1S/C21H28N2O6/c1-4-15-9-8-14(2)12-16(15)17(24)13-22(3)18(25)6-5-7-21(28)29-23-19(26)10-11-20(23)27/h8-11,14-16H,4-7,12-13H2,1-3H3 |
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| InChIKey | RKTBWYLNWFSVJW-UHFFFAOYSA-N |
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| XLogP | 1.81 |
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| TPSA | 101.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 404.46 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate (CID 166865375) is (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate is CCC1C=CC(C)CC1C(=O)CN(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate?
The InChIKey is RKTBWYLNWFSVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-4-15-9-8-14(2)12-16(15)17(24)13-22(3)18(25)6-5-7-21(28)29-23-19(26)10-11-20(23)27/h8-11,14-16H,4-7,12-13H2,1-3H3.
What are the key properties of (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate?
(2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate has a molecular weight of 404.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 5-[[2-(2-ethyl-5-methylcyclohex-3-en-1-yl)-2-oxoethyl]-methylamino]-5-oxopentanoate is sourced from PubChem (CID 166865375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).