About N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide (PubChem CID 139969952) has the molecular formula C28H29N3O5
and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide.
Molecular Properties
| Compound Name | N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide |
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| PubChem CID | 139969952 |
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| Molecular Formula | C28H29N3O5 |
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| Molecular Weight | 487.56 g/mol |
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| Exact Mass | 487.21 |
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| IUPAC Name | N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide |
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| SMILES | CON=C1C[C@@H](CC(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1 |
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| InChI | InChI=1S/C28H29N3O5/c1-36-30-23-15-24(16-27(34)29-17-26(33)21-11-13-25(32)14-12-21)31(18-23)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,24,26,32-33H,15-18H2,1H3,(H,29,34)/t24-,26?/m0/s1 |
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| InChIKey | IBOJDEJRENFZMZ-QSAPEBAKSA-N |
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| XLogP | 3.52 |
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| TPSA | 111.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.56 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide (CID 139969952) is N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide is CON=C1C[C@@H](CC(=O)NCC(O)c2ccc(O)cc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
The InChIKey is IBOJDEJRENFZMZ-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-36-30-23-15-24(16-27(34)29-17-26(33)21-11-13-25(32)14-12-21)31(18-23)28(35)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-14,24,26,32-33H,15-18H2,1H3,(H,29,34)/t24-,26?/m0/s1.
What are the key properties of N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide?
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139969952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).