About [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate
[10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate (PubChem CID 156639808) has the molecular formula C50H96N2O5
and a molecular weight of 805.33 g/mol. Its IUPAC name is [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate.
Molecular Properties
| Compound Name | [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate |
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| PubChem CID | 156639808 |
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| Molecular Formula | C50H96N2O5 |
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| Molecular Weight | 805.33 g/mol |
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| Exact Mass | 804.73 |
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| IUPAC Name | [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate |
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| SMILES | CCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCOC(=C=O)CC(CCCCC)CCCCC)NC(=O)CN(C)C(C)C |
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| InChI | InChI=1S/C50H96N2O5/c1-8-12-24-32-45(33-25-13-9-2)40-48(43-53)56-38-30-23-19-21-29-37-47(51-49(54)42-52(7)44(5)6)36-28-20-17-16-18-22-31-39-57-50(55)41-46(34-26-14-10-3)35-27-15-11-4/h44-47H,8-42H2,1-7H3,(H,51,54) |
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| InChIKey | JLOJVJXOCXINHC-UHFFFAOYSA-N |
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| XLogP | 13.88 |
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| TPSA | 84.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 43 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 805.33 |
| LogP ≤ 5 | 13.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate?
The IUPAC name of [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate (CID 156639808) is [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate.
What is the SMILES notation for [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate?
The canonical SMILES for [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCOC(=C=O)CC(CCCCC)CCCCC)NC(=O)CN(C)C(C)C.
What is the InChIKey of [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate?
The InChIKey is JLOJVJXOCXINHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N2O5/c1-8-12-24-32-45(33-25-13-9-2)40-48(43-53)56-38-30-23-19-21-29-37-47(51-49(54)42-52(7)44(5)6)36-28-20-17-16-18-22-31-39-57-50(55)41-46(34-26-14-10-3)35-27-15-11-4/h44-47H,8-42H2,1-7H3,(H,51,54).
What are the key properties of [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate?
[10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate has a molecular weight of 805.33 g/mol, XLogP of 13.88, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate is sourced from PubChem (CID 156639808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).