About (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45140361) has the molecular formula C31H42N4O8
and a molecular weight of 598.70 g/mol. Its IUPAC name is (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 45140361 |
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| Molecular Formula | C31H42N4O8 |
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| Molecular Weight | 598.70 g/mol |
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| Exact Mass | 598.30 |
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| IUPAC Name | (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C31H42N4O8/c1-3-4-5-9-18-43-31(40)35-16-14-34(15-17-35)30(39)25(12-13-28(36)37)33-29(38)27-22-24(42-20-19-41-2)21-26(32-27)23-10-7-6-8-11-23/h6-8,10-11,21-22,25H,3-5,9,12-20H2,1-2H3,(H,33,38)(H,36,37)/t25-/m0/s1 |
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| InChIKey | JONPWMUAQUBGAA-VWLOTQADSA-N |
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| XLogP | 3.60 |
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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 | 16 |
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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 | 598.70 |
| LogP ≤ 5 | 3.60 |
| 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-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45140361) is (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is JONPWMUAQUBGAA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H42N4O8/c1-3-4-5-9-18-43-31(40)35-16-14-34(15-17-35)30(39)25(12-13-28(36)37)33-29(38)27-22-24(42-20-19-41-2)21-26(32-27)23-10-7-6-8-11-23/h6-8,10-11,21-22,25H,3-5,9,12-20H2,1-2H3,(H,33,38)(H,36,37)/t25-/m0/s1.
What are the key properties of (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 598.70 g/mol, XLogP of 3.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45140361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).