About ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 173218390) has the molecular formula C27H33N5O6
and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
Molecular Properties
| Compound Name | ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate |
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| PubChem CID | 173218390 |
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| Molecular Formula | C27H33N5O6 |
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| Molecular Weight | 523.59 g/mol |
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| Exact Mass | 523.24 |
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| IUPAC Name | ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate |
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| SMILES | [H]/N=C(\NC(=O)Oc1ccccc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1 |
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| InChI | InChI=1S/C27H33N5O6/c1-3-36-25(33)19(2)31-15-13-30(14-16-31)17-23-18-32(27(35)38-23)21-11-9-20(10-12-21)24(28)29-26(34)37-22-7-5-4-6-8-22/h4-12,19,23H,3,13-18H2,1-2H3,(H2,28,29,34) |
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| InChIKey | GOELFWHVFBVWIK-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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| TPSA | 124.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.59 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'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 ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 173218390) is ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\NC(=O)Oc1ccccc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is GOELFWHVFBVWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-3-36-25(33)19(2)31-15-13-30(14-16-31)17-23-18-32(27(35)38-23)21-11-9-20(10-12-21)24(28)29-26(34)37-22-7-5-4-6-8-22/h4-12,19,23H,3,13-18H2,1-2H3,(H2,28,29,34).
What are the key properties of ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 523.59 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 173218390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).