About 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191765) has the molecular formula C31H33N7O3
and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.
Molecular Properties
| Compound Name | 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide |
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| PubChem CID | 3191765 |
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| Molecular Formula | C31H33N7O3 |
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| Molecular Weight | 551.65 g/mol |
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| Exact Mass | 551.26 |
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| IUPAC Name | 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide |
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| SMILES | Cn1c(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21 |
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| InChI | InChI=1S/C31H33N7O3/c1-36-26-15-7-5-13-24(26)33-30(36)29(31(40)32-20-23-12-9-19-41-23)37(18-17-22-10-3-2-4-11-22)28(39)21-38-27-16-8-6-14-25(27)34-35-38/h2-8,10-11,13-16,23,29H,9,12,17-21H2,1H3,(H,32,40) |
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| InChIKey | BLNWFRBFKUWBKD-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 107.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.65 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191765) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is Cn1c(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is BLNWFRBFKUWBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-36-26-15-7-5-13-24(26)33-30(36)29(31(40)32-20-23-12-9-19-41-23)37(18-17-22-10-3-2-4-11-22)28(39)21-38-27-16-8-6-14-25(27)34-35-38/h2-8,10-11,13-16,23,29H,9,12,17-21H2,1H3,(H,32,40).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 551.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).