3-benzyl-5-cyclohexyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C28H30N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-5-cyclohexyl-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-benzyl-5-cyclohexyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C28H30N2O4 |
| Smiles | OC(C(Cc1ccccc1)(C(C1C(N2C3CCCCC3)=O)C2=O)NC1/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C28H30N2O4/c31-25-23-22(17-16-19-10-4-1-5-11-19)29-28(27(33)34,18-20-12-6-2-7-13-20)24(23)26(32)30(25)21-14-8-3-9-15-21/h1-2,4-7,10-13,16-17,21-24,29H,3,8-9,14-15,18H2,(H,33,34)/b17-16+ |
| InChIK | BFXBXQWURBKXCA-WUKNDPDISA-N |
| TotalMolweight | 458.556 |
| Molweight | 458.556 |
| MonoisotopicMass | 458.220558 |
| CLogP | 1.1812 |
| CLogS | -4.697 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 343.35 |
| Relative PSA | 0.19581 |
| PolarSurfaceArea | 86.71 |
| Druglikeness | -2.9813 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-benzyl-5-cyclohexyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 3-benzyl-5-cyclohexyl-4,6-dioxo-1-[(E)-2-phenylethenyl]-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