About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 44532350) has the molecular formula C40H36N4O4
and a molecular weight of 636.75 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide |
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| PubChem CID | 44532350 |
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| Molecular Formula | C40H36N4O4 |
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| Molecular Weight | 636.75 g/mol |
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| Exact Mass | 636.27 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide |
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| SMILES | Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)NCc2ccccn2)cc1 |
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| InChI | InChI=1S/C40H36N4O4/c1-28-35(44-40(48-28)31-14-6-3-7-15-31)23-25-47-33-21-19-29(20-22-33)26-37(39(46)42-27-32-16-10-11-24-41-32)43-36-18-9-8-17-34(36)38(45)30-12-4-2-5-13-30/h2-22,24,37,43H,23,25-27H2,1H3,(H,42,46)/t37-/m0/s1 |
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| InChIKey | XGDJAANRQRIKHH-QNGWXLTQSA-N |
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| XLogP | 7.24 |
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| TPSA | 106.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.75 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide (CID 44532350) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)NCc2ccccn2)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is XGDJAANRQRIKHH-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H36N4O4/c1-28-35(44-40(48-28)31-14-6-3-7-15-31)23-25-47-33-21-19-29(20-22-33)26-37(39(46)42-27-32-16-10-11-24-41-32)43-36-18-9-8-17-34(36)38(45)30-12-4-2-5-13-30/h2-22,24,37,43H,23,25-27H2,1H3,(H,42,46)/t37-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 636.75 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 44532350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).