About ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 16746594) has the molecular formula C27H30N4O6
and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate.
Molecular Properties
| Compound Name | ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate |
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| PubChem CID | 16746594 |
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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)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-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](Cc2ccccc2)C(=O)OC(C)(C)C)cc1 |
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| InChI | InChI=1S/C27H30N4O6/c1-5-36-25(34)18-11-13-19(14-12-18)30-23(32)21-22(29-16-28-21)24(33)31-20(26(35)37-27(2,3)4)15-17-9-7-6-8-10-17/h6-14,16,20H,5,15H2,1-4H3,(H,28,29)(H,30,32)(H,31,33)/t20-/m0/s1 |
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| InChIKey | DFANFWKLYMUGOU-FQEVSTJZSA-N |
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| XLogP | 3.52 |
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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 | 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 | 506.56 |
| LogP ≤ 5 | 3.52 |
| 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)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate (CID 16746594) is ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is DFANFWKLYMUGOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-5-36-25(34)18-11-13-19(14-12-18)30-23(32)21-22(29-16-28-21)24(33)31-20(26(35)37-27(2,3)4)15-17-9-7-6-8-10-17/h6-14,16,20H,5,15H2,1-4H3,(H,28,29)(H,30,32)(H,31,33)/t20-/m0/s1.
What are the key properties of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 506.56 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16746594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).