About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 3198730) has the molecular formula C28H34N6O3
and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.
Molecular Properties
| Compound Name | 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide |
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| PubChem CID | 3198730 |
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| Molecular Formula | C28H34N6O3 |
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| Molecular Weight | 502.62 g/mol |
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| Exact Mass | 502.27 |
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| IUPAC Name | 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide |
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| SMILES | CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 |
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| InChI | InChI=1S/C28H34N6O3/c1-6-28(2,3)29-27(36)26(24-12-9-17-32(24)4)33(18-20-13-15-21(37-5)16-14-20)25(35)19-34-23-11-8-7-10-22(23)30-31-34/h7-17,26H,6,18-19H2,1-5H3,(H,29,36) |
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| InChIKey | QKUIXNLJDMPHOI-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 94.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 502.62 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 3198730) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is QKUIXNLJDMPHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-6-28(2,3)29-27(36)26(24-12-9-17-32(24)4)33(18-20-13-15-21(37-5)16-14-20)25(35)19-34-23-11-8-7-10-22(23)30-31-34/h7-17,26H,6,18-19H2,1-5H3,(H,29,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 502.62 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 3198730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).