About (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
(4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45140556) has the molecular formula C30H40N4O7
and a molecular weight of 568.67 g/mol. Its IUPAC name is (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| PubChem CID | 45140556 |
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| Molecular Formula | C30H40N4O7 |
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| Molecular Weight | 568.67 g/mol |
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| Exact Mass | 568.29 |
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| IUPAC Name | (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| SMILES | CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H40N4O7/c1-2-3-7-19-41-30(40)34-16-14-33(15-17-34)29(39)24(12-13-27(36)37)32-28(38)26-21-22(9-8-18-35)20-25(31-26)23-10-5-4-6-11-23/h4-6,10-11,20-21,24,35H,2-3,7-9,12-19H2,1H3,(H,32,38)(H,36,37)/t24-/m0/s1 |
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| InChIKey | AMUKYTROGRJGRA-DEOSSOPVSA-N |
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| XLogP | 3.11 |
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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 | 14 |
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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 | 568.67 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 3 |
| 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-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45140556) is (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is AMUKYTROGRJGRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-2-3-7-19-41-30(40)34-16-14-33(15-17-34)29(39)24(12-13-27(36)37)32-28(38)26-21-22(9-8-18-35)20-25(31-26)23-10-5-4-6-11-23/h4-6,10-11,20-21,24,35H,2-3,7-9,12-19H2,1H3,(H,32,38)(H,36,37)/t24-/m0/s1.
What are the key properties of (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 568.67 g/mol, XLogP of 3.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45140556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).