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

Formula:C31H29N3O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC31H29N3O6
SmilesOC(CC(C(C1C(N2CCNc3ccccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C31H29N3O6/c35-24(36)19-31(30(39)40)26-25(28(37)34(29(26)38)18-17-32-23-9-5-2-6-10-23)27(33-31)22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-16,25-27,32-33H,17-19H2,(H,35,36)(H,39,40)
InChIKBAPBWDADHKASDY-UHFFFAOYSA-N
TotalMolweight539.586
Molweight539.586
MonoisotopicMass539.205637
CLogP0.1292
CLogS-4.337
H Acceptors9
H Donors4
TotalSurfaceArea398.39
Relative PSA0.26313
PolarSurfaceArea136.04
Druglikeness4.5136
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.525
Fragments1
Non HAtoms40
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms10
Symmetricatoms6
Amides1
Amines2
AlkylAmines1
Aromatic Amines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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