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

Formula:C32H32N4O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-benzyl-3-[3-(carbamoylamino)propyl]-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-benzyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC32H32N4O5
SmilesNC(NCCCC(C(C1C(N2Cc3ccccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C32H32N4O5/c33-31(41)34-19-7-18-32(30(39)40)26-25(28(37)36(29(26)38)20-23-10-5-2-6-11-23)27(35-32)24-16-14-22(15-17-24)13-12-21-8-3-1-4-9-21/h1-6,8-17,25-27,35H,7,18-20H2,(H,39,40)(H3,33,34,41)
InChIKZDISWEHQHVXOOC-UHFFFAOYSA-N
TotalMolweight552.629
Molweight552.629
MonoisotopicMass552.237271
CLogP0.5972
CLogS-5.193
H Acceptors9
H Donors4
TotalSurfaceArea414.32
Relative PSA0.25825
PolarSurfaceArea141.83
Druglikeness2.1368
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.46341
Fragments1
Non HAtoms41
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms10
Symmetricatoms6
Amides3
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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