About 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 58291894) has the molecular formula C38H40N4O6S
and a molecular weight of 680.83 g/mol. Its IUPAC name is 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid |
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| PubChem CID | 58291894 |
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| Molecular Formula | C38H40N4O6S |
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| Molecular Weight | 680.83 g/mol |
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| Exact Mass | 680.27 |
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| IUPAC Name | 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid |
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| SMILES | O=C(O)CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(C(=O)c5ccccn5)CC4c4ccccc4)CC3)cc2)cc1 |
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| InChI | InChI=1S/C38H40N4O6S/c43-36(44)22-11-27-9-12-28(13-10-27)29-16-20-33(21-17-29)49(47,48)40-32-18-14-31(15-19-32)37(45)42-25-24-41(38(46)34-8-4-5-23-39-34)26-35(42)30-6-2-1-3-7-30/h1-10,12-13,16-17,20-21,23,31-32,35,40H,11,14-15,18-19,22,24-26H2,(H,43,44) |
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| InChIKey | DPWNVDKRDUPKLC-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 136.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.83 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid (CID 58291894) is 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(C(=O)c5ccccn5)CC4c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is DPWNVDKRDUPKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O6S/c43-36(44)22-11-27-9-12-28(13-10-27)29-16-20-33(21-17-29)49(47,48)40-32-18-14-31(15-19-32)37(45)42-25-24-41(38(46)34-8-4-5-23-39-34)26-35(42)30-6-2-1-3-7-30/h1-10,12-13,16-17,20-21,23,31-32,35,40H,11,14-15,18-19,22,24-26H2,(H,43,44).
What are the key properties of 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid?
3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 680.83 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-[2-phenyl-4-(pyridine-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58291894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).