3,5-dibenzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C35H30N2O4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
3,5-dibenzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
| MolName | 3,5-dibenzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C35H30N2O4 |
| Smiles | OC(C(Cc1ccccc1)(C(C1C(N2Cc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C35H30N2O4/c38-32-29-30(33(39)37(32)23-27-14-8-3-9-15-27)35(34(40)41,22-26-12-6-2-7-13-26)36-31(29)28-20-18-25(19-21-28)17-16-24-10-4-1-5-11-24/h1-21,29-31,36H,22-23H2,(H,40,41) |
| InChIK | GKUGACUAYDRCRC-UHFFFAOYSA-N |
| TotalMolweight | 542.633 |
| Molweight | 542.633 |
| MonoisotopicMass | 542.220558 |
| CLogP | 2.6691 |
| CLogS | -5.758 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 408.83 |
| Relative PSA | 0.16444 |
| PolarSurfaceArea | 86.71 |
| Druglikeness | 3.5272 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46341 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| 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-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3,5-dibenzyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off