(E)-4-[1,3-benzodioxol-5-ylmethyl-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
Formula:C24H22N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[1,3-benzodioxol-5-ylmethyl-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[1,3-benzodioxol-5-ylmethyl-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C24H22N2O7 |
| Smiles | OC(/C=C/C(N(Cc(cc1)cc2c1OCO2)C(CC(N1CCc2ccccc2)=O)C1=O)=O)=O |
| InChI | InChI=1S/C24H22N2O7/c27-21(8-9-23(29)30)26(14-17-6-7-19-20(12-17)33-15-32-19)18-13-22(28)25(24(18)31)11-10-16-4-2-1-3-5-16/h1-9,12,18H,10-11,13-15H2,(H,29,30)/t18-/m0/s1 |
| InChIK | UDDBFDQLKHZOHF-SFHVURJKSA-N |
| TotalMolweight | 450.446 |
| Molweight | 450.446 |
| MonoisotopicMass | 450.142703 |
| CLogP | 1.7058 |
| CLogS | -3.226 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 331.77 |
| Relative PSA | 0.27839 |
| PolarSurfaceArea | 113.45 |
| Druglikeness | 4.832 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
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