(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate
Formula:C22H16N2O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate |
| MolecularFormula | C22H16N2O7Cl |
| Smiles | [O-]C(/C=C/C(N(Cc(cc1)cc2c1OCO2)[C@@H](CC(N1c(cc2)ccc2Cl)=O)C1=O)=O)=O |
| InChI | InChI=1S/C22H17ClN2O7/c23-14-2-4-15(5-3-14)25-20(27)10-16(22(25)30)24(19(26)7-8-21(28)29)11-13-1-6-17-18(9-13)32-12-31-17/h1-9,16H,10-12H2,(H,28,29)/p-1/t16-/m1/s1 |
| InChIK | XEKUXGPPGNYCFV-MRXNPFEDSA-M |
| TotalMolweight | 455.829 |
| Molweight | 455.829 |
| MonoisotopicMass | 455.064605 |
| CLogP | -0.1172 |
| CLogS | -4.372 |
| H Acceptors | 9 |
| TotalSurfaceArea | 320.85 |
| Relative PSA | 0.29154 |
| PolarSurfaceArea | 116.28 |
| Druglikeness | 3.6962 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate | 2 - (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoate
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