About N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 70298692) has the molecular formula C36H49NO5SSi
and a molecular weight of 635.94 g/mol. Its IUPAC name is N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.
Molecular Properties
| Compound Name | N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide |
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| PubChem CID | 70298692 |
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| Molecular Formula | C36H49NO5SSi |
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| Molecular Weight | 635.94 g/mol |
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| Exact Mass | 635.31 |
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| IUPAC Name | N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide |
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| SMILES | CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CC1CCC(O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCc2ccccc2)c1 |
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| InChI | InChI=1S/C36H49NO5SSi/c1-36(2,3)44(6,7)42-32-19-16-29(22-32)23-34(30-14-11-15-31(25-30)41-26-28-12-9-8-10-13-28)37(4)35(38)24-27-17-20-33(21-18-27)43(5,39)40/h8-15,17-18,20-21,25,29,32,34H,16,19,22-24,26H2,1-7H3 |
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| InChIKey | HVIDRVDUANNANB-UHFFFAOYSA-N |
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| XLogP | 7.99 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.94 |
| LogP ≤ 5 | 7.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (CID 70298692) is N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CC1CCC(O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is HVIDRVDUANNANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO5SSi/c1-36(2,3)44(6,7)42-32-19-16-29(22-32)23-34(30-14-11-15-31(25-30)41-26-28-12-9-8-10-13-28)37(4)35(38)24-27-17-20-33(21-18-27)43(5,39)40/h8-15,17-18,20-21,25,29,32,34H,16,19,22-24,26H2,1-7H3.
What are the key properties of N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 635.94 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 70298692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).