About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67459285) has the molecular formula C30H33N5O6
and a molecular weight of 559.62 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 67459285 |
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| Molecular Formula | C30H33N5O6 |
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| Molecular Weight | 559.62 g/mol |
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| Exact Mass | 559.24 |
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| IUPAC Name | 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3cccc(C)c3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H33N5O6/c1-3-41-30(40)35-16-14-34(15-17-35)29(39)23(12-13-26(36)37)33-28(38)25-19-24(22-11-7-8-20(2)18-22)31-27(32-25)21-9-5-4-6-10-21/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,33,38)(H,36,37) |
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| InChIKey | TUYPXIMQIIDOQO-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 142.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 559.62 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67459285) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3cccc(C)c3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is TUYPXIMQIIDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-3-41-30(40)35-16-14-34(15-17-35)29(39)23(12-13-26(36)37)33-28(38)25-19-24(22-11-7-8-20(2)18-22)31-27(32-25)21-9-5-4-6-10-21/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 559.62 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-methylphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67459285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).