About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 24830119) has the molecular formula C27H34N4O7
and a molecular weight of 526.59 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 24830119 |
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| Molecular Formula | C27H34N4O7 |
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| Molecular Weight | 526.59 g/mol |
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| Exact Mass | 526.24 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C27H34N4O7/c1-2-38-27(37)31-14-12-30(13-15-31)26(36)21(10-11-24(33)34)29-25(35)23-18-19(7-6-16-32)17-22(28-23)20-8-4-3-5-9-20/h3-5,8-9,17-18,21,32H,2,6-7,10-16H2,1H3,(H,29,35)(H,33,34)/t21-/m0/s1 |
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| InChIKey | OFRWXZNZJUOQMD-NRFANRHFSA-N |
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| XLogP | 1.94 |
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| TPSA | 149.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.59 |
| LogP ≤ 5 | 1.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 24830119) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is OFRWXZNZJUOQMD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-2-38-27(37)31-14-12-30(13-15-31)26(36)21(10-11-24(33)34)29-25(35)23-18-19(7-6-16-32)17-22(28-23)20-8-4-3-5-9-20/h3-5,8-9,17-18,21,32H,2,6-7,10-16H2,1H3,(H,29,35)(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 526.59 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24830119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).