About methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 19071053) has the molecular formula C21H39N7O4
and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate |
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| PubChem CID | 19071053 |
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| Molecular Formula | C21H39N7O4 |
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| Molecular Weight | 453.59 g/mol |
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| Exact Mass | 453.31 |
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| IUPAC Name | methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate |
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| SMILES | [H]/N=C(\N)N1CCN(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CC1 |
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| InChI | InChI=1S/C21H39N7O4/c1-31-19(29)4-7-25-8-10-26(11-9-25)16-18-17-28(21(30)32-18)6-3-2-5-24-12-14-27(15-13-24)20(22)23/h18H,2-17H2,1H3,(H3,22,23) |
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| InChIKey | OYAFNCPFJVMGFZ-UHFFFAOYSA-N |
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| XLogP | -0.72 |
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| TPSA | 118.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 453.59 |
| LogP ≤ 5 | -0.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 19071053) is methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\N)N1CCN(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is OYAFNCPFJVMGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O4/c1-31-19(29)4-7-25-8-10-26(11-9-25)16-18-17-28(21(30)32-18)6-3-2-5-24-12-14-27(15-13-24)20(22)23/h18H,2-17H2,1H3,(H3,22,23).
What are the key properties of methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 453.59 g/mol, XLogP of -0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 19071053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).