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

Formula:C29H25N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.

MolName	5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C29H25N3O6
Smiles	[O-][N+](c1ccc(CC(C(C2C(N3Cc4ccccc4)=O)C3=O)(C(O)=O)NC2/C=C/c2ccccc2)cc1)=O
InChI	InChI=1S/C29H25N3O6/c33-26-24-23(16-13-19-7-3-1-4-8-19)30-29(28(35)36,17-20-11-14-22(15-12-20)32(37)38)25(24)27(34)31(26)18-21-9-5-2-6-10-21/h1-16,23-25,30H,17-18H2,(H,35,36)
InChIK	RYXHVNIWKJVFNV-UHFFFAOYSA-N
TotalMolweight	511.533
Molweight	511.533
MonoisotopicMass	511.174337
CLogP	0.122
CLogS	-4.906
H Acceptors	9
H Donors	2
TotalSurfaceArea	372.74
Relative PSA	0.26198
PolarSurfaceArea	132.53
Druglikeness	-1.489
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.42105
Fragments	1
Non HAtoms	38
NonCHAtoms	9
Electronegative Atoms	9
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	2
StereoCon	unknown chirality

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

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