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

Formula:C32H28N2O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-benzyl-5-but-3-ynyl-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.

MolName	3-benzyl-5-but-3-ynyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C32H28N2O4
Smiles	C#CCCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(Cc2ccccc2)C(O)=O)=O)C1=O
InChI	InChI=1S/C32H28N2O4/c1-2-3-20-34-29(35)26-27(30(34)36)32(31(37)38,21-24-12-8-5-9-13-24)33-28(26)25-18-16-23(17-19-25)15-14-22-10-6-4-7-11-22/h1,4-19,26-28,33H,3,20-21H2,(H,37,38)
InChIK	QMTYLWONYISIRQ-UHFFFAOYSA-N
TotalMolweight	504.584
Molweight	504.584
MonoisotopicMass	504.204908
CLogP	1.7326
CLogS	-5.329
H Acceptors	6
H Donors	2
TotalSurfaceArea	386.64
Relative PSA	0.17388
PolarSurfaceArea	86.71
Druglikeness	2.3645
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.47368
Fragments	1
Non HAtoms	38
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	4
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	9
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	unknown chirality

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

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