About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45139404) has the molecular formula C31H40N4O8
and a molecular weight of 596.68 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 45139404 |
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| Molecular Formula | C31H40N4O8 |
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| Molecular Weight | 596.68 g/mol |
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| Exact Mass | 596.28 |
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| IUPAC Name | (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCOCC3)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C31H40N4O8/c1-2-3-17-42-31(40)35-15-13-34(14-16-35)30(39)25(9-10-28(36)37)33-29(38)27-21-24(43-23-11-18-41-19-12-23)20-26(32-27)22-7-5-4-6-8-22/h4-8,20-21,23,25H,2-3,9-19H2,1H3,(H,33,38)(H,36,37)/t25-/m0/s1 |
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| InChIKey | LULKHFLXKUFBIV-VWLOTQADSA-N |
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| XLogP | 3.35 |
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| TPSA | 147.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 596.68 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45139404) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCOCC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is LULKHFLXKUFBIV-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-2-3-17-42-31(40)35-15-13-34(14-16-35)30(39)25(9-10-28(36)37)33-29(38)27-21-24(43-23-11-18-41-19-12-23)20-26(32-27)22-7-5-4-6-8-22/h4-8,20-21,23,25H,2-3,9-19H2,1H3,(H,33,38)(H,36,37)/t25-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 596.68 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).