About (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide
(2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 175029461) has the molecular formula C23H28ClN3O3
and a molecular weight of 429.95 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide |
|---|
| PubChem CID | 175029461 |
|---|
| Molecular Formula | C23H28ClN3O3 |
|---|
| Molecular Weight | 429.95 g/mol |
|---|
| Exact Mass | 429.18 |
|---|
| IUPAC Name | (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide |
|---|
| SMILES | CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1 |
|---|
| InChI | InChI=1S/C23H28ClN3O3/c1-16(28)27-13-3-6-21(27)23(30)26-20-9-7-17(8-10-20)11-12-25-15-22(29)18-4-2-5-19(24)14-18/h2,4-5,7-10,14,21-22,25,29H,3,6,11-13,15H2,1H3,(H,26,30)/t21-,22-/m0/s1 |
|---|
| InChIKey | XJAYMYQHQGNOBD-VXKWHMMOSA-N |
|---|
| XLogP | 3.16 |
|---|
| TPSA | 81.67 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 429.95 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]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-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide (CID 175029461) is (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XJAYMYQHQGNOBD-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16(28)27-13-3-6-21(27)23(30)26-20-9-7-17(8-10-20)11-12-25-15-22(29)18-4-2-5-19(24)14-18/h2,4-5,7-10,14,21-22,25,29H,3,6,11-13,15H2,1H3,(H,26,30)/t21-,22-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175029461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).