About methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 71202523) has the molecular formula C28H39N3O6
and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate |
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| PubChem CID | 71202523 |
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| Molecular Formula | C28H39N3O6 |
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| Molecular Weight | 513.64 g/mol |
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| Exact Mass | 513.28 |
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| IUPAC Name | methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate |
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| SMILES | COC(=O)C1(c2cn(-c3ccccc3)cn2)CC1C(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H39N3O6/c1-19(14-15-31(24(33)36-26(2,3)4)25(34)37-27(5,6)7)21-16-28(21,23(32)35-8)22-17-30(18-29-22)20-12-10-9-11-13-20/h9-13,17-19,21H,14-16H2,1-8H3 |
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| InChIKey | RYBHNNDOTGEOLV-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 99.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.64 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (CID 71202523) is methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2cn(-c3ccccc3)cn2)CC1C(C)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is RYBHNNDOTGEOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-19(14-15-31(24(33)36-26(2,3)4)25(34)37-27(5,6)7)21-16-28(21,23(32)35-8)22-17-30(18-29-22)20-12-10-9-11-13-20/h9-13,17-19,21H,14-16H2,1-8H3.
What are the key properties of methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71202523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).