About (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20622887) has the molecular formula C32H36N2O4S
and a molecular weight of 544.72 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| PubChem CID | 20622887 |
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| Molecular Formula | C32H36N2O4S |
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| Molecular Weight | 544.72 g/mol |
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| Exact Mass | 544.24 |
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| IUPAC Name | (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| SMILES | CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C2(O)CCCCC2)cc1-c1ccccc1C)C(=O)O |
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| InChI | InChI=1S/C32H36N2O4S/c1-22-8-4-5-9-25(22)27-20-23(11-13-26(27)30(35)34-29(31(36)37)15-19-39-2)10-12-24-21-33-18-14-28(24)32(38)16-6-3-7-17-32/h4-5,8-14,18,20-21,29,38H,3,6-7,15-17,19H2,1-2H3,(H,34,35)(H,36,37)/b12-10+/t29-/m0/s1 |
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| InChIKey | PCCXFDJNOPAWDJ-CRAHCDMOSA-N |
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| XLogP | 6.32 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.72 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20622887) is (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C2(O)CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PCCXFDJNOPAWDJ-CRAHCDMOSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-22-8-4-5-9-25(22)27-20-23(11-13-26(27)30(35)34-29(31(36)37)15-19-39-2)10-12-24-21-33-18-14-28(24)32(38)16-6-3-7-17-32/h4-5,8-14,18,20-21,29,38H,3,6-7,15-17,19H2,1-2H3,(H,34,35)(H,36,37)/b12-10+/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 544.72 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20622887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).