About (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid
(2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid (PubChem CID 57084206) has the molecular formula C31H29FN4O4
and a molecular weight of 540.60 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid |
|---|
| PubChem CID | 57084206 |
|---|
| Molecular Formula | C31H29FN4O4 |
|---|
| Molecular Weight | 540.60 g/mol |
|---|
| Exact Mass | 540.22 |
|---|
| IUPAC Name | (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid |
|---|
| SMILES | Cc1cncn1CC(=Cc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(-c2ccccc2)c1)c1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C31H29FN4O4/c1-20-17-34-19-36(20)18-24(22-8-10-25(32)11-9-22)15-21-7-12-26(27(16-21)23-5-3-2-4-6-23)30(38)35-28(31(39)40)13-14-29(33)37/h2-12,15-17,19,28H,13-14,18H2,1H3,(H2,33,37)(H,35,38)(H,39,40)/t28-/m0/s1 |
|---|
| InChIKey | OQELBDTWJIYBLR-NDEPHWFRSA-N |
|---|
| XLogP | 4.69 |
|---|
| TPSA | 127.31 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 540.60 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid 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)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid (CID 57084206) is (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid is Cc1cncn1CC(=Cc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(-c2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid?
The InChIKey is OQELBDTWJIYBLR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-20-17-34-19-36(20)18-24(22-8-10-25(32)11-9-22)15-21-7-12-26(27(16-21)23-5-3-2-4-6-23)30(38)35-28(31(39)40)13-14-29(33)37/h2-12,15-17,19,28H,13-14,18H2,1H3,(H2,33,37)(H,35,38)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid has a molecular weight of 540.60 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-[2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57084206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).