About (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 45140161) has the molecular formula C32H44N4O7
and a molecular weight of 596.73 g/mol. Its IUPAC name is (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| PubChem CID | 45140161 |
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| Molecular Formula | C32H44N4O7 |
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| Molecular Weight | 596.73 g/mol |
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| Exact Mass | 596.32 |
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| IUPAC Name | (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| SMILES | CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C32H44N4O7/c1-3-5-7-11-21-43-32(41)36-18-16-35(17-19-36)31(40)26(14-15-29(37)38)34-30(39)28-23-25(42-20-6-4-2)22-27(33-28)24-12-9-8-10-13-24/h8-10,12-13,22-23,26H,3-7,11,14-21H2,1-2H3,(H,34,39)(H,37,38)/t26-/m0/s1 |
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| InChIKey | HRVRKPFPRCYOJT-SANMLTNESA-N |
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| XLogP | 4.75 |
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| TPSA | 138.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 596.73 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 45140161) is (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is HRVRKPFPRCYOJT-SANMLTNESA-N. The full InChI is InChI=1S/C32H44N4O7/c1-3-5-7-11-21-43-32(41)36-18-16-35(17-19-36)31(40)26(14-15-29(37)38)34-30(39)28-23-25(42-20-6-4-2)22-27(33-28)24-12-9-8-10-13-24/h8-10,12-13,22-23,26H,3-7,11,14-21H2,1-2H3,(H,34,39)(H,37,38)/t26-/m0/s1.
What are the key properties of (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 596.73 g/mol, XLogP of 4.75, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 45140161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).