About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12000682) has the molecular formula C28H37N5O7
and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 12000682 |
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| Molecular Formula | C28H37N5O7 |
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| Molecular Weight | 555.63 g/mol |
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| Exact Mass | 555.27 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-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(CCC(C)(C)O)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C28H37N5O7/c1-4-40-27(38)33-16-14-32(15-17-33)26(37)21(10-11-23(34)35)31-25(36)22-18-20(12-13-28(2,3)39)29-24(30-22)19-8-6-5-7-9-19/h5-9,18,21,39H,4,10-17H2,1-3H3,(H,31,36)(H,34,35)/t21-/m0/s1 |
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| InChIKey | ZXAWBTPSNFXAGU-NRFANRHFSA-N |
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| XLogP | 2.11 |
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| TPSA | 162.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 555.63 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12000682) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCC(C)(C)O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is ZXAWBTPSNFXAGU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-4-40-27(38)33-16-14-32(15-17-33)26(37)21(10-11-23(34)35)31-25(36)22-18-20(12-13-28(2,3)39)29-24(30-22)19-8-6-5-7-9-19/h5-9,18,21,39H,4,10-17H2,1-3H3,(H,31,36)(H,34,35)/t21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 555.63 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12000682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).