About 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide (PubChem CID 58734935) has the molecular formula C22H31N7O7
and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide.
Molecular Properties
| Compound Name | 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide |
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| PubChem CID | 58734935 |
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| Molecular Formula | C22H31N7O7 |
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| Molecular Weight | 505.53 g/mol |
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| Exact Mass | 505.23 |
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| IUPAC Name | 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide |
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| SMILES | O=C(CCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N1CCN(C(=O)C(=O)N2CCNCC2)CC1 |
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| InChI | InChI=1S/C22H31N7O7/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31) |
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| InChIKey | MZDDDFMZQCSPRZ-UHFFFAOYSA-N |
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| XLogP | -3.97 |
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| TPSA | 168.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 505.53 |
| LogP ≤ 5 | -3.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide (CID 58734935) is 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide is O=C(CCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N1CCN(C(=O)C(=O)N2CCNCC2)CC1.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide?
The InChIKey is MZDDDFMZQCSPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O7/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide?
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide has a molecular weight of 505.53 g/mol, XLogP of -3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide is sourced from PubChem (CID 58734935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).