About tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate
tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate (PubChem CID 170067820) has the molecular formula C21H24N4O9
and a molecular weight of 476.44 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate |
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| PubChem CID | 170067820 |
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| Molecular Formula | C21H24N4O9 |
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| Molecular Weight | 476.44 g/mol |
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| Exact Mass | 476.15 |
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| IUPAC Name | tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate |
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| SMILES | CC(=O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)OC(C)(C)C)C(=O)CN1C(=O)C=CC1=O |
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| InChI | InChI=1S/C21H24N4O9/c1-13(26)9-24(18(31)10-22-14(27)5-6-15(22)28)25(12-20(33)34-21(2,3)4)19(32)11-23-16(29)7-8-17(23)30/h5-8H,9-12H2,1-4H3 |
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| InChIKey | IKAIWDDRMXDICW-UHFFFAOYSA-N |
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| XLogP | -1.66 |
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| TPSA | 158.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 476.44 |
| LogP ≤ 5 | -1.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate (CID 170067820) is tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate is CC(=O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)OC(C)(C)C)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate?
The InChIKey is IKAIWDDRMXDICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O9/c1-13(26)9-24(18(31)10-22-14(27)5-6-15(22)28)25(12-20(33)34-21(2,3)4)19(32)11-23-16(29)7-8-17(23)30/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate?
tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate has a molecular weight of 476.44 g/mol, XLogP of -1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-(2-oxopropyl)amino]amino]acetate is sourced from PubChem (CID 170067820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).