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(2S)-N-(1,3-benzodioxol-5-yl)-2-[(1R)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]acetamide

Formula:C31H34N4O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (2S)-N-(1,3-benzodioxol-5-yl)-2-[(1R)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]acetamide is not a drug-like molecule.
MolName(2S)-N-(1,3-benzodioxol-5-yl)-2-[(1R)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]acetamide
MolecularFormulaC31H34N4O4S
SmilesCc1c(CN([C@@H]([C@H]2CC=CCC2)C(Nc(cc2)cc3c2OCO3)=O)C(CSc2nc(C)cc(C)n2)=O)cccc1
InChIInChI=1S/C31H34N4O4S/c1-20-9-7-8-12-24(20)17-35(28(36)18-40-31-32-21(2)15-22(3)33-31)29(23-10-5-4-6-11-23)30(37)34-25-13-14-26-27(16-25)39-19-38-26/h4-5,7-9,12-16,23,29H,6,10-11,17-19H2,1-3H3,(H,34,37)/t23-,29-/m0/s1
InChIKRESXFIGTGVOVSK-IADCTJSHSA-N
TotalMolweight558.701
Molweight558.701
MonoisotopicMass558.230076
CLogP5.1462
CLogS-6.43
H Acceptors8
H Donors1
TotalSurfaceArea428.89
Relative PSA0.23437
PolarSurfaceArea118.95
Druglikeness0.65288
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.4
Fragments1
Non HAtoms40
NonCHAtoms9
Electronegative Atoms9
StereoCenters2
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms14
Symmetricatoms3
Amides2
Aromatic Nitrogens2
StereoConthis enantiomer

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