About [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate
[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate (PubChem CID 158671084) has the molecular formula C31H49N3O9
and a molecular weight of 607.75 g/mol. Its IUPAC name is [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate |
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| PubChem CID | 158671084 |
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| Molecular Formula | C31H49N3O9 |
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| Molecular Weight | 607.75 g/mol |
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| Exact Mass | 607.35 |
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| IUPAC Name | [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate |
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| SMILES | CCCCCC(=O)CN1CCN(C(=O)CCOCCOCCOCCNC(=O)OCc2ccccc2)CC1COC(C)=O |
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| InChI | InChI=1S/C31H49N3O9/c1-3-4-6-11-29(36)23-33-14-15-34(22-28(33)25-42-26(2)35)30(37)12-16-39-18-20-41-21-19-40-17-13-32-31(38)43-24-27-9-7-5-8-10-27/h5,7-10,28H,3-4,6,11-25H2,1-2H3,(H,32,38) |
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| InChIKey | IDYNUAVIVOKTLM-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 132.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.75 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
The IUPAC name of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate (CID 158671084) is [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate.
What is the SMILES notation for [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
The canonical SMILES for [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate is CCCCCC(=O)CN1CCN(C(=O)CCOCCOCCOCCNC(=O)OCc2ccccc2)CC1COC(C)=O.
What is the InChIKey of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
The InChIKey is IDYNUAVIVOKTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O9/c1-3-4-6-11-29(36)23-33-14-15-34(22-28(33)25-42-26(2)35)30(37)12-16-39-18-20-41-21-19-40-17-13-32-31(38)43-24-27-9-7-5-8-10-27/h5,7-10,28H,3-4,6,11-25H2,1-2H3,(H,32,38).
What are the key properties of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate has a molecular weight of 607.75 g/mol, XLogP of 2.58, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate is sourced from PubChem (CID 158671084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).