About (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
(3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70330556) has the molecular formula C31H31N3O3S
and a molecular weight of 525.67 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide.
Molecular Properties
| Compound Name | (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide |
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| PubChem CID | 70330556 |
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| Molecular Formula | C31H31N3O3S |
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| Molecular Weight | 525.67 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide |
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| SMILES | O=C(C[C@@H](O)C(=O)N1CCCC1c1ccccc1)NCc1nc(Cc2ccccc2-c2ccccc2)cs1 |
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| InChI | InChI=1S/C31H31N3O3S/c35-28(31(37)34-17-9-16-27(34)23-12-5-2-6-13-23)19-29(36)32-20-30-33-25(21-38-30)18-24-14-7-8-15-26(24)22-10-3-1-4-11-22/h1-8,10-15,21,27-28,35H,9,16-20H2,(H,32,36)/t27?,28-/m1/s1 |
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| InChIKey | IPYJVNVOJWTMCJ-PLYLYKGUSA-N |
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| XLogP | 5.13 |
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| TPSA | 82.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.67 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70330556) is (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(C[C@@H](O)C(=O)N1CCCC1c1ccccc1)NCc1nc(Cc2ccccc2-c2ccccc2)cs1.
What is the InChIKey of (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is IPYJVNVOJWTMCJ-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H31N3O3S/c35-28(31(37)34-17-9-16-27(34)23-12-5-2-6-13-23)19-29(36)32-20-30-33-25(21-38-30)18-24-14-7-8-15-26(24)22-10-3-1-4-11-22/h1-8,10-15,21,27-28,35H,9,16-20H2,(H,32,36)/t27?,28-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
(3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 525.67 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70330556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).