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(E)-3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide

Formula:C30H29N3O5 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide is not a drug-like molecule.
MolName(E)-3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide
MolecularFormulaC30H29N3O5
SmilesO=C([C@H](Cc1ccccc1)NC(/C=C/c(cc1)cc2c1OCO2)=O)N(C[C@@H](C1)CN23)C[C@@H]1C3=CC=CC2=O
InChIInChI=1S/C30H29N3O5/c34-28(12-10-21-9-11-26-27(15-21)38-19-37-26)31-24(14-20-5-2-1-3-6-20)30(36)32-16-22-13-23(18-32)25-7-4-8-29(35)33(25)17-22/h1-12,15,22-24H,13-14,16-19H2,(H,31,34)/t22-,23+,24-/m0/s1
InChIKOFRNWTDWTVXBMH-VXNXHJTFSA-N
TotalMolweight511.576
Molweight511.576
MonoisotopicMass511.210722
CLogP3.4632
CLogS-4.755
H Acceptors8
H Donors1
TotalSurfaceArea382.1
Relative PSA0.2033
PolarSurfaceArea88.18
Druglikeness5.637
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.47368
Fragments1
Non HAtoms38
NonCHAtoms8
Electronegative Atoms8
StereoCenters3
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms11
Symmetricatoms2
Amides3
StereoConthis enantiomer

Request More Details | (E)-3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-oxo-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]prop-2-enamide


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