About [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid
[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid (PubChem CID 66784749) has the molecular formula C27H33BrN4O3
and a molecular weight of 541.49 g/mol. Its IUPAC name is [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid.
Molecular Properties
| Compound Name | [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid |
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| PubChem CID | 66784749 |
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| Molecular Formula | C27H33BrN4O3 |
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| Molecular Weight | 541.49 g/mol |
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| Exact Mass | 540.17 |
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| IUPAC Name | [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid |
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| SMILES | CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1 |
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| InChI | InChI=1S/C27H33BrN4O3/c1-27(2,3)32(26(34)35)21(15-18-10-12-20(28)13-11-18)16-24(33)31-14-6-7-19(17-31)25-29-22-8-4-5-9-23(22)30-25/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,30)(H,34,35)/t19-,21-/m1/s1 |
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| InChIKey | JKFHGPKCHOTZDO-TZIWHRDSSA-N |
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| XLogP | 5.81 |
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| TPSA | 89.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.49 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid (CID 66784749) is [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.
What is the InChIKey of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid?
The InChIKey is JKFHGPKCHOTZDO-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-27(2,3)32(26(34)35)21(15-18-10-12-20(28)13-11-18)16-24(33)31-14-6-7-19(17-31)25-29-22-8-4-5-9-23(22)30-25/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,30)(H,34,35)/t19-,21-/m1/s1.
What are the key properties of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid?
[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 541.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 66784749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).