About (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
(4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139408) has the molecular formula C36H49N5O9
and a molecular weight of 695.81 g/mol. Its IUPAC name is (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| PubChem CID | 45139408 |
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| Molecular Formula | C36H49N5O9 |
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| Molecular Weight | 695.81 g/mol |
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| Exact Mass | 695.35 |
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| IUPAC Name | (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-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(OCC3CCN(C(=O)OCC)CC3)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C36H49N5O9/c1-3-5-9-22-49-36(47)41-20-18-39(19-21-41)34(45)29(12-13-32(42)43)38-33(44)31-24-28(23-30(37-31)27-10-7-6-8-11-27)50-25-26-14-16-40(17-15-26)35(46)48-4-2/h6-8,10-11,23-24,26,29H,3-5,9,12-22,25H2,1-2H3,(H,38,44)(H,42,43)/t29-/m0/s1 |
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| InChIKey | BTXXZXRTOKUQBZ-LJAQVGFWSA-N |
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| XLogP | 4.43 |
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| TPSA | 167.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 695.81 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139408) is (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-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(OCC3CCN(C(=O)OCC)CC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is BTXXZXRTOKUQBZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H49N5O9/c1-3-5-9-22-49-36(47)41-20-18-39(19-21-41)34(45)29(12-13-32(42)43)38-33(44)31-24-28(23-30(37-31)27-10-7-6-8-11-27)50-25-26-14-16-40(17-15-26)35(46)48-4-2/h6-8,10-11,23-24,26,29H,3-5,9,12-22,25H2,1-2H3,(H,38,44)(H,42,43)/t29-/m0/s1.
What are the key properties of (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 695.81 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).