About (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
(2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11799987) has the molecular formula C30H34N4O2S
and a molecular weight of 514.70 g/mol. Its IUPAC name is (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide |
|---|
| PubChem CID | 11799987 |
|---|
| Molecular Formula | C30H34N4O2S |
|---|
| Molecular Weight | 514.70 g/mol |
|---|
| Exact Mass | 514.24 |
|---|
| IUPAC Name | (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide |
|---|
| SMILES | CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1 |
|---|
| InChI | InChI=1S/C30H34N4O2S/c1-33(22-25-16-9-4-10-17-25)29(36)26(20-23-12-5-2-6-13-23)32-28(35)27-18-11-19-34(27)30(37)31-21-24-14-7-3-8-15-24/h2-10,12-17,26-27H,11,18-22H2,1H3,(H,31,37)(H,32,35)/t26-,27-/m0/s1 |
|---|
| InChIKey | UILHYIWDZUYMGB-SVBPBHIXSA-N |
|---|
| XLogP | 3.91 |
|---|
| TPSA | 64.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 514.70 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 11799987) is (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1.
What is the InChIKey of (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UILHYIWDZUYMGB-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-33(22-25-16-9-4-10-17-25)29(36)26(20-23-12-5-2-6-13-23)32-28(35)27-18-11-19-34(27)30(37)31-21-24-14-7-3-8-15-24/h2-10,12-17,26-27H,11,18-22H2,1H3,(H,31,37)(H,32,35)/t26-,27-/m0/s1.
What are the key properties of (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzylcarbamothioyl)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11799987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).