5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C24H22N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-benzyl-3-(carboxymethyl)-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 | 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C24H22N2O6 |
| Smiles | OC(CC(C(C1C(N2Cc3ccccc3)=O)C2=O)(C(O)=O)NC1/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C24H22N2O6/c27-18(28)13-24(23(31)32)20-19(17(25-24)12-11-15-7-3-1-4-8-15)21(29)26(22(20)30)14-16-9-5-2-6-10-16/h1-12,17,19-20,25H,13-14H2,(H,27,28)(H,31,32)/b12-11+ |
| InChIK | YKVJOFZAMSWIFJ-VAWYXSNFSA-N |
| TotalMolweight | 434.447 |
| Molweight | 434.447 |
| MonoisotopicMass | 434.147788 |
| CLogP | -1.2202 |
| CLogS | -3.056 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 313.41 |
| Relative PSA | 0.29792 |
| PolarSurfaceArea | 124.01 |
| Druglikeness | 3.9427 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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