About tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 134519001) has the molecular formula C30H37N5O6
and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 134519001 |
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| Molecular Formula | C30H37N5O6 |
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| Molecular Weight | 563.66 g/mol |
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| Exact Mass | 563.27 |
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| IUPAC Name | tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1 |
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| InChI | InChI=1S/C30H37N5O6/c1-29(2,3)40-27(37)33-22-11-9-20(25-8-7-17-39-25)18-24(22)32-26(36)23-12-10-21(19-31-23)34-13-15-35(16-14-34)28(38)41-30(4,5)6/h7-12,17-19H,13-16H2,1-6H3,(H,32,36)(H,33,37) |
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| InChIKey | BVLNLERXDMYHFN-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 126.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.66 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (CID 134519001) is tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BVLNLERXDMYHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-29(2,3)40-27(37)33-22-11-9-20(25-8-7-17-39-25)18-24(22)32-26(36)23-12-10-21(19-31-23)34-13-15-35(16-14-34)28(38)41-30(4,5)6/h7-12,17-19H,13-16H2,1-6H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134519001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).