About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67459575) has the molecular formula C27H31N7O6
and a molecular weight of 549.59 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 67459575 |
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| Molecular Formula | C27H31N7O6 |
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| Molecular Weight | 549.59 g/mol |
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| Exact Mass | 549.23 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-n3cc(C)cn3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C27H31N7O6/c1-3-40-27(39)33-13-11-32(12-14-33)26(38)20(9-10-23(35)36)30-25(37)21-15-22(34-17-18(2)16-28-34)31-24(29-21)19-7-5-4-6-8-19/h4-8,15-17,20H,3,9-14H2,1-2H3,(H,30,37)(H,35,36)/t20-/m0/s1 |
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| InChIKey | ZEOWWHXLEMDDPE-FQEVSTJZSA-N |
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| XLogP | 1.90 |
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| TPSA | 159.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 549.59 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67459575) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-n3cc(C)cn3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is ZEOWWHXLEMDDPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N7O6/c1-3-40-27(39)33-13-11-32(12-14-33)26(38)20(9-10-23(35)36)30-25(37)21-15-22(34-17-18(2)16-28-34)31-24(29-21)19-7-5-4-6-8-19/h4-8,15-17,20H,3,9-14H2,1-2H3,(H,30,37)(H,35,36)/t20-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 549.59 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylpyrazol-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67459575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).