Menu

N-[(E)-3-[[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

Formula:C35H30N6O9 Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(E)-3-[[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is not a drug-like molecule.
MolNameN-[(E)-3-[[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
MolecularFormulaC35H30N6O9
Smiles[O-][N+](c1ccc(/C=C(\C(NCC(CNC(/C(/NC(c2ccccc2)=O)=C\c(cc2)ccc2[N+]([O-])=O)=O)O)=O)/NC(c2ccccc2)=O)cc1)=O
InChIInChI=1S/C35H30N6O9/c42-29(21-36-34(45)30(38-32(43)25-7-3-1-4-8-25)19-23-11-15-27(16-12-23)40(47)48)22-37-35(46)31(39-33(44)26-9-5-2-6-10-26)20-24-13-17-28(18-14-24)41(49)50/h1-20,29,42H,21-22H2,(H,36,45)(H,37,46)(H,38,43)(H,39,44)
InChIKWRLPJBLZWSMLRL-UHFFFAOYSA-N
TotalMolweight678.656
Molweight678.656
MonoisotopicMass678.207429
CLogP2.855
CLogS-7.139
H Acceptors15
H Donors5
TotalSurfaceArea512.51
Relative PSA0.33549
PolarSurfaceArea228.27
Druglikeness-0.080462
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.46
Fragments1
Non HAtoms50
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond14
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms6
Symmetricatoms28
Amides4
AcidicOxygens2
StereoCon

Request More Details | N-[(E)-3-[[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments