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

Formula:C28H36N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
MolName5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC28H36N2O4
SmilesOC(C(CC1CCCCC1)(C(C1C(N2C3CCCCC3)=O)C2=O)NC1/C=C/c1ccccc1)=O
InChIInChI=1S/C28H36N2O4/c31-25-23-22(17-16-19-10-4-1-5-11-19)29-28(27(33)34,18-20-12-6-2-7-13-20)24(23)26(32)30(25)21-14-8-3-9-15-21/h1,4-5,10-11,16-17,20-24,29H,2-3,6-9,12-15,18H2,(H,33,34)/b17-16+
InChIKMKYZPDNVNVLVHM-WUKNDPDISA-N
TotalMolweight464.604
Molweight464.604
MonoisotopicMass464.267508
CLogP1.5378
CLogS-5.158
H Acceptors6
H Donors2
TotalSurfaceArea351.39
Relative PSA0.19133
PolarSurfaceArea86.71
Druglikeness-2.7612
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.41176
Fragments1
Non HAtoms34
NonCHAtoms6
Electronegative Atoms6
StereoCenters4
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms19
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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