About methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate (PubChem CID 22958720) has the molecular formula C34H50N6O4
and a molecular weight of 606.81 g/mol. Its IUPAC name is methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate |
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| PubChem CID | 22958720 |
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| Molecular Formula | C34H50N6O4 |
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| Molecular Weight | 606.81 g/mol |
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| Exact Mass | 606.39 |
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| IUPAC Name | methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2C(=O)NC2CCCCC2)cc1 |
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| InChI | InChI=1S/C34H50N6O4/c1-44-33(42)28-14-12-27(13-15-28)23-39-25-35-22-30(39)16-18-36-32(41)31-24-38(19-17-26-8-4-2-5-9-26)20-21-40(31)34(43)37-29-10-6-3-7-11-29/h12-15,22,25-26,29,31H,2-11,16-21,23-24H2,1H3,(H,36,41)(H,37,43) |
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| InChIKey | CXXXKOPDNCNPJA-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 108.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 606.81 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate (CID 22958720) is methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CXXXKOPDNCNPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O4/c1-44-33(42)28-14-12-27(13-15-28)23-39-25-35-22-30(39)16-18-36-32(41)31-24-38(19-17-26-8-4-2-5-9-26)20-21-40(31)34(43)37-29-10-6-3-7-11-29/h12-15,22,25-26,29,31H,2-11,16-21,23-24H2,1H3,(H,36,41)(H,37,43).
What are the key properties of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 606.81 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 22958720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).