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3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C29H25N3O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC29H25N3O6
SmilesOC(CC(C(C1C(N2Cc3ncccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C29H25N3O6/c33-22(34)16-29(28(37)38)24-23(26(35)32(27(24)36)17-21-8-4-5-15-30-21)25(31-29)20-13-11-19(12-14-20)10-9-18-6-2-1-3-7-18/h1-15,23-25,31H,16-17H2,(H,33,34)(H,37,38)
InChIKZVJFUMBUOAHBKC-UHFFFAOYSA-N
TotalMolweight511.533
Molweight511.533
MonoisotopicMass511.174337
CLogP-0.5416
CLogS-3.597
H Acceptors9
H Donors3
TotalSurfaceArea371.93
Relative PSA0.28054
PolarSurfaceArea136.9
Druglikeness3.9427
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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