About (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 45485932) has the molecular formula C36H51N7O6
and a molecular weight of 677.85 g/mol. Its IUPAC name is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid |
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| PubChem CID | 45485932 |
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| Molecular Formula | C36H51N7O6 |
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| Molecular Weight | 677.85 g/mol |
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| Exact Mass | 677.39 |
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| IUPAC Name | (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid |
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| SMILES | CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4)CC3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C36H51N7O6/c1-2-3-9-24-49-36(48)43-22-20-42(21-23-43)35(47)29(12-13-32(44)45)38-34(46)30-25-31(39-33(37-30)28-10-5-4-6-11-28)41-18-14-27(15-19-41)26-40-16-7-8-17-40/h4-6,10-11,25,27,29H,2-3,7-9,12-24,26H2,1H3,(H,38,46)(H,44,45)/t29-/m0/s1 |
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| InChIKey | NIUQYBATAMSSIJ-LJAQVGFWSA-N |
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| XLogP | 3.89 |
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| TPSA | 148.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 677.85 |
| LogP ≤ 5 | 3.89 |
| 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)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid (CID 45485932) is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is NIUQYBATAMSSIJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H51N7O6/c1-2-3-9-24-49-36(48)43-22-20-42(21-23-43)35(47)29(12-13-32(44)45)38-34(46)30-25-31(39-33(37-30)28-10-5-4-6-11-28)41-18-14-27(15-19-41)26-40-16-7-8-17-40/h4-6,10-11,25,27,29H,2-3,7-9,12-24,26H2,1H3,(H,38,46)(H,44,45)/t29-/m0/s1.
What are the key properties of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 677.85 g/mol, XLogP of 3.89, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45485932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).