About (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 66848658) has the molecular formula C26H36BrN5O3Si
and a molecular weight of 574.60 g/mol. Its IUPAC name is (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid |
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| PubChem CID | 66848658 |
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| Molecular Formula | C26H36BrN5O3Si |
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| Molecular Weight | 574.60 g/mol |
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| Exact Mass | 573.18 |
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| IUPAC Name | (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid |
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| SMILES | CC(C)(C)[C@]1(c2ncc(-c3cnc4cc(Br)ccc4n3)n2COCC[Si](C)(C)C)CCCN1C(=O)O |
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| InChI | InChI=1S/C26H36BrN5O3Si/c1-25(2,3)26(10-7-11-32(26)24(33)34)23-29-16-22(31(23)17-35-12-13-36(4,5)6)21-15-28-20-14-18(27)8-9-19(20)30-21/h8-9,14-16H,7,10-13,17H2,1-6H3,(H,33,34)/t26-/m1/s1 |
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| InChIKey | YACREVJXAMHSOL-AREMUKBSSA-N |
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| XLogP | 6.58 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.60 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 66848658) is (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(c2ncc(-c3cnc4cc(Br)ccc4n3)n2COCC[Si](C)(C)C)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is YACREVJXAMHSOL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H36BrN5O3Si/c1-25(2,3)26(10-7-11-32(26)24(33)34)23-29-16-22(31(23)17-35-12-13-36(4,5)6)21-15-28-20-14-18(27)8-9-19(20)30-21/h8-9,14-16H,7,10-13,17H2,1-6H3,(H,33,34)/t26-/m1/s1.
What are the key properties of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66848658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).