4,6-dioxo-1-(4-phenylphenyl)-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C28H24N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4,6-dioxo-1-(4-phenylphenyl)-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 4,6-dioxo-1-(4-phenylphenyl)-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C28H24N2O4 |
| Smiles | OC(C(C(C1C(N2C/C=C/c3ccccc3)=O)C2=O)NC1c(cc1)ccc1-c1ccccc1)=O |
| InChI | InChI=1S/C28H24N2O4/c31-26-22-23(27(32)30(26)17-7-10-18-8-3-1-4-9-18)25(28(33)34)29-24(22)21-15-13-20(14-16-21)19-11-5-2-6-12-19/h1-16,22-25,29H,17H2,(H,33,34) |
| InChIK | PRUGUXCYYVTVON-UHFFFAOYSA-N |
| TotalMolweight | 452.509 |
| Molweight | 452.509 |
| MonoisotopicMass | 452.173608 |
| CLogP | 1.1426 |
| CLogS | -4.981 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 337.4 |
| Relative PSA | 0.19926 |
| PolarSurfaceArea | 86.71 |
| Druglikeness | 4.2726 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4,6-dioxo-1-(4-phenylphenyl)-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 4,6-dioxo-1-(4-phenylphenyl)-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
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