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

Formula:C31H31N3O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-[2-(benzylamino)ethyl]-3-(hydroxymethyl)-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-(benzylamino)ethyl]-3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC31H31N3O5
SmilesOCC(C(C1C(N2CCNCc3ccccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C31H31N3O5/c35-20-31(30(38)39)26-25(28(36)34(29(26)37)18-17-32-19-23-9-5-2-6-10-23)27(33-31)24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21/h1-16,25-27,32-33,35H,17-20H2,(H,38,39)
InChIKORFKXKBELDAXDD-UHFFFAOYSA-N
TotalMolweight525.603
Molweight525.603
MonoisotopicMass525.226372
CLogP-1.6573
CLogS-3.901
H Acceptors8
H Donors4
TotalSurfaceArea394.4
Relative PSA0.23273
PolarSurfaceArea118.97
Druglikeness4.9784
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.5641
Fragments1
Non HAtoms39
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms12
Symmetricatoms6
Amides1
Amines2
AlkylAmines2
BasicNitrogens2
AcidicOxygens1
StereoConunknown chirality

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