About (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506638) has the molecular formula C32H41N5O2
and a molecular weight of 527.71 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| PubChem CID | 162506638 |
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| Molecular Formula | C32H41N5O2 |
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| Molecular Weight | 527.71 g/mol |
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| Exact Mass | 527.33 |
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| IUPAC Name | (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| SMILES | CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1 |
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| InChI | InChI=1S/C32H41N5O2/c1-3-26(38)7-5-4-6-8-28(36-31(39)27-21-32(27)15-19-37(2)20-16-32)30-34-22-29(35-30)25-11-9-23(10-12-25)24-13-17-33-18-14-24/h9-14,17-18,22,27-28H,3-8,15-16,19-21H2,1-2H3,(H,34,35)(H,36,39)/t27-,28+/m1/s1 |
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| InChIKey | UTPAUKFZOVQYCD-IZLXSDGUSA-N |
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| XLogP | 5.96 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.71 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506638) is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is UTPAUKFZOVQYCD-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-3-26(38)7-5-4-6-8-28(36-31(39)27-21-32(27)15-19-37(2)20-16-32)30-34-22-29(35-30)25-11-9-23(10-12-25)24-13-17-33-18-14-24/h9-14,17-18,22,27-28H,3-8,15-16,19-21H2,1-2H3,(H,34,35)(H,36,39)/t27-,28+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).