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

Formula:C31H36N4O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-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.
MolName3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC31H36N4O5
SmilesNC(NCCCC(C(C1C(N2C3CCCCC3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C31H36N4O5/c32-30(40)33-19-7-18-31(29(38)39)25-24(27(36)35(28(25)37)23-10-5-2-6-11-23)26(34-31)22-16-14-21(15-17-22)13-12-20-8-3-1-4-9-20/h1,3-4,8-9,12-17,23-26,34H,2,5-7,10-11,18-19H2,(H,38,39)(H3,32,33,40)
InChIKAWPFEPSLQDKVDS-UHFFFAOYSA-N
TotalMolweight544.65
Molweight544.65
MonoisotopicMass544.268571
CLogP0.7348
CLogS-5.444
H Acceptors9
H Donors4
TotalSurfaceArea408.6
Relative PSA0.26187
PolarSurfaceArea141.83
Druglikeness-2.9488
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.475
Fragments1
Non HAtoms40
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms15
Symmetricatoms6
Amides3
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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