About tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate
tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate (PubChem CID 87488630) has the molecular formula C26H54N2O5Si
and a molecular weight of 502.81 g/mol. Its IUPAC name is tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate |
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| PubChem CID | 87488630 |
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| Molecular Formula | C26H54N2O5Si |
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| Molecular Weight | 502.81 g/mol |
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| Exact Mass | 502.38 |
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| IUPAC Name | tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate |
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| SMILES | CCCCCCO[Si](C)(C)C(C)(C)CC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H54N2O5Si/c1-12-13-14-15-19-31-34(10,11)26(8,9)20-21(28-23(30)33-25(5,6)7)17-16-18-27-22(29)32-24(2,3)4/h21H,12-20H2,1-11H3,(H,27,29)(H,28,30) |
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| InChIKey | NLXGJCFRNWNTOT-UHFFFAOYSA-N |
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| XLogP | 7.16 |
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| TPSA | 85.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.81 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate (CID 87488630) is tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate is CCCCCCO[Si](C)(C)C(C)(C)CC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate?
The InChIKey is NLXGJCFRNWNTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O5Si/c1-12-13-14-15-19-31-34(10,11)26(8,9)20-21(28-23(30)33-25(5,6)7)17-16-18-27-22(29)32-24(2,3)4/h21H,12-20H2,1-11H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate?
tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate has a molecular weight of 502.81 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[hexoxy(dimethyl)silyl]-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-4-yl]carbamate is sourced from PubChem (CID 87488630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).