About N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 58384297) has the molecular formula C20H27N5O3
and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide |
|---|
| PubChem CID | 58384297 |
|---|
| Molecular Formula | C20H27N5O3 |
|---|
| Molecular Weight | 385.47 g/mol |
|---|
| Exact Mass | 385.21 |
|---|
| IUPAC Name | N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide |
|---|
| SMILES | C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CNC(=O)c1ccccn1 |
|---|
| InChI | InChI=1S/C20H27N5O3/c1-4-8-17(24-18(26)14(2)21-3)20(28)25-12-7-9-15(25)13-23-19(27)16-10-5-6-11-22-16/h1,5-6,10-11,14-15,17,21H,7-9,12-13H2,2-3H3,(H,23,27)(H,24,26)/t14-,15-,17-/m0/s1 |
|---|
| InChIKey | LETDZPQTUPJQBN-ZOBUZTSGSA-N |
|---|
| XLogP | -0.08 |
|---|
| TPSA | 103.43 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 385.47 |
| LogP ≤ 5 | -0.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-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 N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide (CID 58384297) is N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide is C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CNC(=O)c1ccccn1.
What is the InChIKey of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is LETDZPQTUPJQBN-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-8-17(24-18(26)14(2)21-3)20(28)25-12-7-9-15(25)13-23-19(27)16-10-5-6-11-22-16/h1,5-6,10-11,14-15,17,21H,7-9,12-13H2,2-3H3,(H,23,27)(H,24,26)/t14-,15-,17-/m0/s1.
What are the key properties of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide?
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 58384297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).