About N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide
N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide (PubChem CID 67676149) has the molecular formula C28H30N4O5
and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide |
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| PubChem CID | 67676149 |
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| Molecular Formula | C28H30N4O5 |
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| Molecular Weight | 502.57 g/mol |
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| Exact Mass | 502.22 |
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| IUPAC Name | N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide |
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| SMILES | O=C1CC(N2CCC[C@H]2C(=O)NC(=O)c2ncc(CCc3ccccc3)[nH]2)C(OCc2ccccc2)O1 |
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| InChI | InChI=1S/C28H30N4O5/c33-24-16-23(28(37-24)36-18-20-10-5-2-6-11-20)32-15-7-12-22(32)26(34)31-27(35)25-29-17-21(30-25)14-13-19-8-3-1-4-9-19/h1-6,8-11,17,22-23,28H,7,12-16,18H2,(H,29,30)(H,31,34,35)/t22-,23?,28?/m0/s1 |
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| InChIKey | KUJDBQKNWIAYIZ-JKAQALKASA-N |
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| XLogP | 2.77 |
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| TPSA | 113.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.57 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide (CID 67676149) is N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide is O=C1CC(N2CCC[C@H]2C(=O)NC(=O)c2ncc(CCc3ccccc3)[nH]2)C(OCc2ccccc2)O1.
What is the InChIKey of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide?
The InChIKey is KUJDBQKNWIAYIZ-JKAQALKASA-N. The full InChI is InChI=1S/C28H30N4O5/c33-24-16-23(28(37-24)36-18-20-10-5-2-6-11-20)32-15-7-12-22(32)26(34)31-27(35)25-29-17-21(30-25)14-13-19-8-3-1-4-9-19/h1-6,8-11,17,22-23,28H,7,12-16,18H2,(H,29,30)(H,31,34,35)/t22-,23?,28?/m0/s1.
What are the key properties of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide?
N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 67676149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).