About (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
(4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485886) has the molecular formula C30H40N6O7
and a molecular weight of 596.69 g/mol. Its IUPAC name is (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| PubChem CID | 45485886 |
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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)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-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(N3CCOCC3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H40N6O7/c1-2-3-7-18-43-30(41)36-14-12-35(13-15-36)29(40)23(10-11-26(37)38)32-28(39)24-21-25(34-16-19-42-20-17-34)33-27(31-24)22-8-5-4-6-9-22/h4-6,8-9,21,23H,2-3,7,10-20H2,1H3,(H,32,39)(H,37,38)/t23-/m0/s1 |
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| InChIKey | KMYAVJPUJOQVQY-QHCPKHFHSA-N |
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| XLogP | 2.41 |
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| TPSA | 154.50 Ų |
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| H-Bond Donors | 2 |
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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 | 2.41 |
| 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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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485886) is (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-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(N3CCOCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is KMYAVJPUJOQVQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H40N6O7/c1-2-3-7-18-43-30(41)36-14-12-35(13-15-36)29(40)23(10-11-26(37)38)32-28(39)24-21-25(34-16-19-42-20-17-34)33-27(31-24)22-8-5-4-6-9-22/h4-6,8-9,21,23H,2-3,7,10-20H2,1H3,(H,32,39)(H,37,38)/t23-/m0/s1.
What are the key properties of (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 596.69 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).