About ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 16746634) has the molecular formula C27H30N4O6
and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate.
Molecular Properties
| Compound Name | ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate |
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| PubChem CID | 16746634 |
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| Molecular Formula | C27H30N4O6 |
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| Molecular Weight | 506.56 g/mol |
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| Exact Mass | 506.22 |
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| IUPAC Name | ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate |
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| SMILES | CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C27H30N4O6/c1-4-36-26(34)19-10-12-20(13-11-19)30-24(32)22-23(29-16-28-22)25(33)31-21(14-17(2)3)27(35)37-15-18-8-6-5-7-9-18/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)/t21-/m0/s1 |
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| InChIKey | UMLMTZHEKJSOAA-NRFANRHFSA-N |
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| XLogP | 3.73 |
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| TPSA | 139.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 506.56 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate (CID 16746634) is ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is UMLMTZHEKJSOAA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-4-36-26(34)19-10-12-20(13-11-19)30-24(32)22-23(29-16-28-22)25(33)31-21(14-17(2)3)27(35)37-15-18-8-6-5-7-9-18/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)/t21-/m0/s1.
What are the key properties of ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 506.56 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16746634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).