About 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 46232933) has the molecular formula C31H41N5O7
and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
Molecular Properties
| Compound Name | 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| PubChem CID | 46232933 |
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| Molecular Formula | C31H41N5O7 |
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| Molecular Weight | 595.70 g/mol |
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| Exact Mass | 595.30 |
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| IUPAC Name | 4-[[4-(3-hydroxypyrrolidin-1-yl)-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(CCC(=O)O)NC(=O)c2cc(N3CCC(O)C3)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C31H41N5O7/c1-2-3-7-18-43-31(42)35-16-14-34(15-17-35)30(41)25(10-11-28(38)39)33-29(40)27-20-23(36-13-12-24(37)21-36)19-26(32-27)22-8-5-4-6-9-22/h4-6,8-9,19-20,24-25,37H,2-3,7,10-18,21H2,1H3,(H,33,40)(H,38,39) |
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| InChIKey | YBRICPHMUGKTCX-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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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 | 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 | 595.70 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| 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 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 46232933) is 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(O)C3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is YBRICPHMUGKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O7/c1-2-3-7-18-43-31(42)35-16-14-34(15-17-35)30(41)25(10-11-28(38)39)33-29(40)27-20-23(36-13-12-24(37)21-36)19-26(32-27)22-8-5-4-6-9-22/h4-6,8-9,19-20,24-25,37H,2-3,7,10-18,21H2,1H3,(H,33,40)(H,38,39).
What are the key properties of 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 595.70 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 46232933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).