About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid (PubChem CID 24937181) has the molecular formula C30H40N6O7
and a molecular weight of 596.69 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid |
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| PubChem CID | 24937181 |
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| Molecular Formula | C30H40N6O7 |
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| Molecular Weight | 596.69 g/mol |
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| Exact Mass | 596.30 |
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| IUPAC Name | (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid |
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| SMILES | CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H40N6O7/c1-2-3-19-42-30(41)36-17-15-35(16-18-36)29(40)23(9-10-26(37)38)33-28(39)24-20-25(43-22-11-13-31-14-12-22)34-27(32-24)21-7-5-4-6-8-21/h4-8,20,22-23,31H,2-3,9-19H2,1H3,(H,33,39)(H,37,38)/t23-/m0/s1 |
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| InChIKey | OMLUUSKSADPGDH-QHCPKHFHSA-N |
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| XLogP | 2.32 |
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| TPSA | 163.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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 | 596.69 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid (CID 24937181) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The InChIKey is OMLUUSKSADPGDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H40N6O7/c1-2-3-19-42-30(41)36-17-15-35(16-18-36)29(40)23(9-10-26(37)38)33-28(39)24-20-25(43-22-11-13-31-14-12-22)34-27(32-24)21-7-5-4-6-8-21/h4-8,20,22-23,31H,2-3,9-19H2,1H3,(H,33,39)(H,37,38)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid has a molecular weight of 596.69 g/mol, XLogP of 2.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 24937181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).