About 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid
2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid (PubChem CID 142822362) has the molecular formula C34H36N2O4
and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid |
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| PubChem CID | 142822362 |
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| Molecular Formula | C34H36N2O4 |
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| Molecular Weight | 536.67 g/mol |
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| Exact Mass | 536.27 |
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| IUPAC Name | 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid |
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| SMILES | COc1ccc(CN(Cc2cccc(/C=C/Cn3cccc3C(=O)c3ccc(C)cc3)c2)C(C)(C)C(=O)O)cc1 |
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| InChI | InChI=1S/C34H36N2O4/c1-25-12-16-29(17-13-25)32(37)31-11-7-21-35(31)20-6-10-26-8-5-9-28(22-26)24-36(34(2,3)33(38)39)23-27-14-18-30(40-4)19-15-27/h5-19,21-22H,20,23-24H2,1-4H3,(H,38,39)/b10-6+ |
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| InChIKey | OCOHPVFVMPEFHE-UXBLZVDNSA-N |
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| XLogP | 6.61 |
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| TPSA | 71.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.67 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid (CID 142822362) is 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid is COc1ccc(CN(Cc2cccc(/C=C/Cn3cccc3C(=O)c3ccc(C)cc3)c2)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid?
The InChIKey is OCOHPVFVMPEFHE-UXBLZVDNSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-25-12-16-29(17-13-25)32(37)31-11-7-21-35(31)20-6-10-26-8-5-9-28(22-26)24-36(34(2,3)33(38)39)23-27-14-18-30(40-4)19-15-27/h5-19,21-22H,20,23-24H2,1-4H3,(H,38,39)/b10-6+.
What are the key properties of 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid?
2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid has a molecular weight of 536.67 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 142822362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).