5-cyclohexyl-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C27H28N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-cyclohexyl-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 5-cyclohexyl-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C27H28N2O4 |
| Smiles | OC(C(C(C1C(N2C3CCCCC3)=O)C2=O)(c2ccccc2)NC1/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C27H28N2O4/c30-24-22-21(17-16-18-10-4-1-5-11-18)28-27(26(32)33,19-12-6-2-7-13-19)23(22)25(31)29(24)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-23,28H,3,8-9,14-15H2,(H,32,33)/b17-16+ |
| InChIK | TWBGPIQFMNMWEX-WUKNDPDISA-N |
| TotalMolweight | 444.529 |
| Molweight | 444.529 |
| MonoisotopicMass | 444.204908 |
| CLogP | 1.0254 |
| CLogS | -4.583 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 329.59 |
| Relative PSA | 0.20398 |
| PolarSurfaceArea | 86.71 |
| Druglikeness | -2.0367 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 5-cyclohexyl-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 5-cyclohexyl-4,6-dioxo-3-phenyl-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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