About (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide (PubChem CID 10767720) has the molecular formula C29H32N4O2S
and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide |
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| PubChem CID | 10767720 |
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| Molecular Formula | C29H32N4O2S |
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| Molecular Weight | 500.67 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide |
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| SMILES | CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)Nc1ccccc1 |
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| InChI | InChI=1S/C29H32N4O2S/c1-32(21-23-14-7-3-8-15-23)28(35)25(20-22-12-5-2-6-13-22)31-27(34)26-18-11-19-33(26)29(36)30-24-16-9-4-10-17-24/h2-10,12-17,25-26H,11,18-21H2,1H3,(H,30,36)(H,31,34)/t25-,26-/m0/s1 |
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| InChIKey | JVFWMCDLDRFBQK-UIOOFZCWSA-N |
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| XLogP | 4.23 |
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| TPSA | 64.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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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 | 500.67 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide (CID 10767720) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)Nc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide?
The InChIKey is JVFWMCDLDRFBQK-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-32(21-23-14-7-3-8-15-23)28(35)25(20-22-12-5-2-6-13-22)31-27(34)26-18-11-19-33(26)29(36)30-24-16-9-4-10-17-24/h2-10,12-17,25-26H,11,18-21H2,1H3,(H,30,36)(H,31,34)/t25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide has a molecular weight of 500.67 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10767720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).