About methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 71202567) has the molecular formula C27H37N3O6
and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate |
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| PubChem CID | 71202567 |
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| Molecular Formula | C27H37N3O6 |
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| Molecular Weight | 499.61 g/mol |
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| Exact Mass | 499.27 |
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| IUPAC Name | methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate |
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| SMILES | COC(=O)C1(c2cn(-c3ccccc3)cn2)CC1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H37N3O6/c1-25(2,3)35-23(32)30(24(33)36-26(4,5)6)15-11-12-19-16-27(19,22(31)34-7)21-17-29(18-28-21)20-13-9-8-10-14-20/h8-10,13-14,17-19H,11-12,15-16H2,1-7H3 |
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| InChIKey | UJVDFWJVJPJVJK-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.61 |
| LogP ≤ 5 | 5.26 |
| 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-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (CID 71202567) is methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2cn(-c3ccccc3)cn2)CC1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is UJVDFWJVJPJVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-25(2,3)35-23(32)30(24(33)36-26(4,5)6)15-11-12-19-16-27(19,22(31)34-7)21-17-29(18-28-21)20-13-9-8-10-14-20/h8-10,13-14,17-19H,11-12,15-16H2,1-7H3.
What are the key properties of methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71202567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).