(3E,5E)-2-[2-[3-(3-anilino-3-oxopropanoyl)anilino]-2-oxoethyl]-22-(2,5-dioxooxolan-3-yl)docosa-3,5-dienoic acid

Formula:C43H56N2O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none (3E,5E)-2-[2-[3-(3-anilino-3-oxopropanoyl)anilino]-2-oxoethyl]-22-(2,5-dioxooxolan-3-yl)docosa-3,5-dienoic acid is not a drug-like molecule.

MolName	(3E,5E)-2-[2-[3-(3-anilino-3-oxopropanoyl)anilino]-2-oxoethyl]-22-(2,5-dioxooxolan-3-yl)docosa-3,5-dienoic acid
MolecularFormula	C43H56N2O8
Smiles	OC(C(CC(Nc1cc(C(CC(Nc2ccccc2)=O)=O)ccc1)=O)/C=C/C=C/CCCCCCCCCCCCCCCCC(CC(O1)=O)C1=O)=O
InChI	InChI=1S/C43H56N2O8/c46-38(32-40(48)44-36-26-20-17-21-27-36)33-25-22-28-37(29-33)45-39(47)30-34(42(50)51)23-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-24-35-31-41(49)53-43(35)52/h13,15,17-18,20-23,25-29,34-35H,1-12,14,16,19,24,30-32H2,(H,44,48)(H,45,47)
InChIK	PHQNIGWHORASIQ-UHFFFAOYSA-N
TotalMolweight	728.924
Molweight	728.924
MonoisotopicMass	728.403668
CLogP	9.2151
CLogS	-9.136
H Acceptors	10
H Donors	3
TotalSurfaceArea	604.73
Relative PSA	0.20548
PolarSurfaceArea	155.94
Druglikeness	-29.131
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	anhydride
Shape Index	0.73585
Fragments	1
Non HAtoms	53
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	2
Rotatable Bond	27
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	23
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon	unknown chirality

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1 - (3E,5E)-2-[2-[3-(3-anilino-3-oxopropanoyl)anilino]-2-oxoethyl]-22-(2,5-dioxooxolan-3-yl)docosa-3,5-dienoic acid | 2 - (3E,5E)-2-[2-[3-(3-anilino-3-oxopropanoyl)anilino]-2-oxoethyl]-22-(2,5-dioxooxolan-3-yl)docosa-3,5-dienoic acid

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