About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 24829780) has the molecular formula C29H37N5O7
and a molecular weight of 567.64 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 24829780 |
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| Molecular Formula | C29H37N5O7 |
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| Molecular Weight | 567.64 g/mol |
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| Exact Mass | 567.27 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-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(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C29H37N5O7/c1-2-41-29(40)34-16-14-33(15-17-34)28(39)23(8-9-26(36)37)31-27(38)25-19-21(32-12-10-22(35)11-13-32)18-24(30-25)20-6-4-3-5-7-20/h3-7,18-19,22-23,35H,2,8-17H2,1H3,(H,31,38)(H,36,37)/t23-/m0/s1 |
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| InChIKey | UKCKBFFQALLERC-QHCPKHFHSA-N |
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| XLogP | 1.97 |
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| TPSA | 152.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 |
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| MW ≤ 500 | 567.64 |
| LogP ≤ 5 | 1.97 |
| 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-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 24829780) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is UKCKBFFQALLERC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-2-41-29(40)34-16-14-33(15-17-34)28(39)23(8-9-26(36)37)31-27(38)25-19-21(32-12-10-22(35)11-13-32)18-24(30-25)20-6-4-3-5-7-20/h3-7,18-19,22-23,35H,2,8-17H2,1H3,(H,31,38)(H,36,37)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 567.64 g/mol, XLogP of 1.97, 9 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-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).