About prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (PubChem CID 10972509) has the molecular formula C25H33N3O5
and a molecular weight of 455.56 g/mol. Its IUPAC name is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.
Molecular Properties
| Compound Name | prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate |
|---|
| PubChem CID | 10972509 |
|---|
| Molecular Formula | C25H33N3O5 |
|---|
| Molecular Weight | 455.56 g/mol |
|---|
| Exact Mass | 455.24 |
|---|
| IUPAC Name | prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate |
|---|
| SMILES | C=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 |
|---|
| InChI | InChI=1S/C25H33N3O5/c1-4-15-33-23(30)17-26-24(31)20(16-18(2)3)27-25(32)21-11-8-14-28(21)22(29)13-12-19-9-6-5-7-10-19/h4-7,9-10,12-13,18,20-21H,1,8,11,14-17H2,2-3H3,(H,26,31)(H,27,32)/b13-12+/t20-,21-/m0/s1 |
|---|
| InChIKey | ZQGRMFPFYXGLJN-TVTVEFKISA-N |
|---|
| XLogP | 2.07 |
|---|
| TPSA | 104.81 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 455.56 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate 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 prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (CID 10972509) is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is C=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The InChIKey is ZQGRMFPFYXGLJN-TVTVEFKISA-N. The full InChI is InChI=1S/C25H33N3O5/c1-4-15-33-23(30)17-26-24(31)20(16-18(2)3)27-25(32)21-11-8-14-28(21)22(29)13-12-19-9-6-5-7-10-19/h4-7,9-10,12-13,18,20-21H,1,8,11,14-17H2,2-3H3,(H,26,31)(H,27,32)/b13-12+/t20-,21-/m0/s1.
What are the key properties of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate has a molecular weight of 455.56 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 10972509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).