About (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (PubChem CID 164938160) has the molecular formula C31H34FN5O6
and a molecular weight of 591.64 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.
Molecular Properties
| Compound Name | (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate |
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| PubChem CID | 164938160 |
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| Molecular Formula | C31H34FN5O6 |
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| Molecular Weight | 591.64 g/mol |
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| Exact Mass | 591.25 |
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| IUPAC Name | (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate |
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| SMILES | CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)OCOC(=O)OC(C)(C)C)cc2)[nH]1 |
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| InChI | InChI=1S/C31H34FN5O6/c1-19(2)37-17-34-26(21-9-11-22(32)12-10-21)27(37)28-33-16-24(36-28)29(39)35-23-13-6-20(7-14-23)8-15-25(38)41-18-42-30(40)43-31(3,4)5/h6-7,9-14,16-17,19H,8,15,18H2,1-5H3,(H,33,36)(H,35,39) |
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| InChIKey | PJCFEPLVXKOBCC-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 137.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.64 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (CID 164938160) is (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)OCOC(=O)OC(C)(C)C)cc2)[nH]1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
The InChIKey is PJCFEPLVXKOBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O6/c1-19(2)37-17-34-26(21-9-11-22(32)12-10-21)27(37)28-33-16-24(36-28)29(39)35-23-13-6-20(7-14-23)8-15-25(38)41-18-42-30(40)43-31(3,4)5/h6-7,9-14,16-17,19H,8,15,18H2,1-5H3,(H,33,36)(H,35,39).
What are the key properties of (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate has a molecular weight of 591.64 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 164938160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).