About tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate
tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate (PubChem CID 66791724) has the molecular formula C33H38N4O3
and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate |
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| PubChem CID | 66791724 |
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| Molecular Formula | C33H38N4O3 |
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| Molecular Weight | 538.69 g/mol |
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| Exact Mass | 538.29 |
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| IUPAC Name | tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C33H38N4O3/c1-33(2,3)40-32(39)34-27(20-23-15-17-25(18-16-23)24-10-5-4-6-11-24)21-30(38)37-19-9-12-26(22-37)31-35-28-13-7-8-14-29(28)36-31/h4-8,10-11,13-18,26-27H,9,12,19-22H2,1-3H3,(H,34,39)(H,35,36)/t26-,27-/m1/s1 |
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| InChIKey | IKCMUAXOXXEOOY-KAYWLYCHSA-N |
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| XLogP | 6.46 |
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| TPSA | 87.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.69 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate (CID 66791724) is tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?
The InChIKey is IKCMUAXOXXEOOY-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-33(2,3)40-32(39)34-27(20-23-15-17-25(18-16-23)24-10-5-4-6-11-24)21-30(38)37-19-9-12-26(22-37)31-35-28-13-7-8-14-29(28)36-31/h4-8,10-11,13-18,26-27H,9,12,19-22H2,1-3H3,(H,34,39)(H,35,36)/t26-,27-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 66791724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).