About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911853) has the molecular formula C26H36N6O3S
and a molecular weight of 512.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide |
|---|
| PubChem CID | 58911853 |
|---|
| Molecular Formula | C26H36N6O3S |
|---|
| Molecular Weight | 512.68 g/mol |
|---|
| Exact Mass | 512.26 |
|---|
| IUPAC Name | (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide |
|---|
| SMILES | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)c1snnc1-c1ccccc1)C1CCCCC1 |
|---|
| InChI | InChI=1S/C26H36N6O3S/c1-17(27-2)23(33)28-21(18-11-6-4-7-12-18)25(35)32-16-10-15-20(32)24(34)31(3)26-22(29-30-36-26)19-13-8-5-9-14-19/h5,8-9,13-14,17-18,20-21,27H,4,6-7,10-12,15-16H2,1-3H3,(H,28,33)/t17-,20-,21-/m0/s1 |
|---|
| InChIKey | MBLPSJBWPADEKH-YYWHXJBOSA-N |
|---|
| XLogP | 2.83 |
|---|
| TPSA | 107.53 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 512.68 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-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-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911853) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)c1snnc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is MBLPSJBWPADEKH-YYWHXJBOSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-17(27-2)23(33)28-21(18-11-6-4-7-12-18)25(35)32-16-10-15-20(32)24(34)31(3)26-22(29-30-36-26)19-13-8-5-9-14-19/h5,8-9,13-14,17-18,20-21,27H,4,6-7,10-12,15-16H2,1-3H3,(H,28,33)/t17-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).