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

Formula:C30H27N3O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-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-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC30H27N3O6
SmilesOC(CC(C(C1C(N2CCc3ncccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C30H27N3O6/c34-23(35)18-30(29(38)39)25-24(27(36)33(28(25)37)17-15-22-8-4-5-16-31-22)26(32-30)21-13-11-20(12-14-21)10-9-19-6-2-1-3-7-19/h1-14,16,24-26,32H,15,17-18H2,(H,34,35)(H,38,39)
InChIKSQTMQONUVJREBY-UHFFFAOYSA-N
TotalMolweight525.559
Molweight525.559
MonoisotopicMass525.189987
CLogP-0.1115
CLogS-3.709
H Acceptors9
H Donors3
TotalSurfaceArea385.69
Relative PSA0.27053
PolarSurfaceArea136.9
Druglikeness4.1853
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.51282
Fragments1
Non HAtoms39
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms10
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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