About [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid
[6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid (PubChem CID 135222474) has the molecular formula C23H43N3O6
and a molecular weight of 457.61 g/mol. Its IUPAC name is [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid.
Molecular Properties
| Compound Name | [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid |
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| PubChem CID | 135222474 |
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| Molecular Formula | C23H43N3O6 |
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| Molecular Weight | 457.61 g/mol |
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| Exact Mass | 457.32 |
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| IUPAC Name | [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid |
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| SMILES | CCC(C=CC(CCNC(=O)O)CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C23H43N3O6/c1-8-17(11-15-25-20(29)31-22(2,3)4)9-10-18(12-14-24-19(27)28)13-16-26-21(30)32-23(5,6)7/h9-10,17-18,24H,8,11-16H2,1-7H3,(H,25,29)(H,26,30)(H,27,28) |
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| InChIKey | NHJVRVFHXMXAIA-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 125.99 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 457.61 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid?
The IUPAC name of [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid (CID 135222474) is [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid.
What is the SMILES notation for [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid?
The canonical SMILES for [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid is CCC(C=CC(CCNC(=O)O)CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid?
The InChIKey is NHJVRVFHXMXAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O6/c1-8-17(11-15-25-20(29)31-22(2,3)4)9-10-18(12-14-24-19(27)28)13-16-26-21(30)32-23(5,6)7/h9-10,17-18,24H,8,11-16H2,1-7H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid?
[6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid has a molecular weight of 457.61 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oct-4-enyl]carbamic acid is sourced from PubChem (CID 135222474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).