3,5-dibenzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C29H26N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,5-dibenzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 3,5-dibenzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C29H26N2O4 |
| Smiles | OC(C(Cc1ccccc1)(C(C1C(N2Cc3ccccc3)=O)C2=O)NC1/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C29H26N2O4/c32-26-24-23(17-16-20-10-4-1-5-11-20)30-29(28(34)35,18-21-12-6-2-7-13-21)25(24)27(33)31(26)19-22-14-8-3-9-15-22/h1-17,23-25,30H,18-19H2,(H,34,35)/b17-16+ |
| InChIK | AJCXFOZIRSMZGF-WUKNDPDISA-N |
| TotalMolweight | 466.535 |
| Molweight | 466.535 |
| MonoisotopicMass | 466.189258 |
| CLogP | 1.0436 |
| CLogS | -4.446 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 349.07 |
| Relative PSA | 0.1926 |
| PolarSurfaceArea | 86.71 |
| Druglikeness | 3.5272 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3,5-dibenzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3,5-dibenzyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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