About (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one
(5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one (PubChem CID 11635573) has the molecular formula C33H44N2O3SSi
and a molecular weight of 576.88 g/mol. Its IUPAC name is (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one.
Molecular Properties
| Compound Name | (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one |
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| PubChem CID | 11635573 |
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| Molecular Formula | C33H44N2O3SSi |
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| Molecular Weight | 576.88 g/mol |
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| Exact Mass | 576.28 |
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| IUPAC Name | (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one |
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| SMILES | Cc1ccc([S@](=O)N2CC(=O)N(Cc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CCc2ccccc2)cc1 |
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| InChI | InChI=1S/C33H44N2O3SSi/c1-26-17-20-29(21-18-26)39(37)35-24-32(36)34(23-28-15-11-8-12-16-28)31(25-38-40(5,6)33(2,3)4)30(35)22-19-27-13-9-7-10-14-27/h7-18,20-21,30-31H,19,22-25H2,1-6H3/t30-,31-,39+/m1/s1 |
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| InChIKey | OYZOFCZYEHLKFO-CKIFNATCSA-N |
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| XLogP | 6.75 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.88 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one (CID 11635573) is (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one is Cc1ccc([S@](=O)N2CC(=O)N(Cc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CCc2ccccc2)cc1.
What is the InChIKey of (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one?
The InChIKey is OYZOFCZYEHLKFO-CKIFNATCSA-N. The full InChI is InChI=1S/C33H44N2O3SSi/c1-26-17-20-29(21-18-26)39(37)35-24-32(36)34(23-28-15-11-8-12-16-28)31(25-38-40(5,6)33(2,3)4)30(35)22-19-27-13-9-7-10-14-27/h7-18,20-21,30-31H,19,22-25H2,1-6H3/t30-,31-,39+/m1/s1.
What are the key properties of (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one?
(5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one has a molecular weight of 576.88 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(S)-(4-methylphenyl)sulfinyl]-5-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 11635573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).