About (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide
(E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide (PubChem CID 25208883) has the molecular formula C26H34N2O6S
and a molecular weight of 502.63 g/mol. Its IUPAC name is (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide |
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| PubChem CID | 25208883 |
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| Molecular Formula | C26H34N2O6S |
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| Molecular Weight | 502.63 g/mol |
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| Exact Mass | 502.21 |
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| IUPAC Name | (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide |
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| SMILES | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/C(C)=O)cc1 |
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| InChI | InChI=1S/C26H34N2O6S/c1-19(2)17-28(35(32,33)23-13-11-22(34-4)12-14-23)18-25(30)24(16-21-8-6-5-7-9-21)27-26(31)15-10-20(3)29/h5-15,19,24-25,30H,16-18H2,1-4H3,(H,27,31)/b15-10+/t24-,25+/m0/s1 |
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| InChIKey | CZXXSVDFAAZZOO-LYJOJXBRSA-N |
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| XLogP | 2.58 |
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| TPSA | 113.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.63 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide?
The IUPAC name of (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide (CID 25208883) is (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide.
What is the SMILES notation for (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide?
The canonical SMILES for (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/C(C)=O)cc1.
What is the InChIKey of (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide?
The InChIKey is CZXXSVDFAAZZOO-LYJOJXBRSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-19(2)17-28(35(32,33)23-13-11-22(34-4)12-14-23)18-25(30)24(16-21-8-6-5-7-9-21)27-26(31)15-10-20(3)29/h5-15,19,24-25,30H,16-18H2,1-4H3,(H,27,31)/b15-10+/t24-,25+/m0/s1.
What are the key properties of (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide?
(E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide has a molecular weight of 502.63 g/mol, XLogP of 2.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxopent-2-enamide is sourced from PubChem (CID 25208883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).