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ethyl 4-[(1R,3R,3aS,6aR)-1-(2-amino-2-oxoethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-5-yl]benzoate

Formula:C24H23N4O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none ethyl 4-[(1R,3R,3aS,6aR)-1-(2-amino-2-oxoethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-5-yl]benzoate is a drug-like molecule.
MolNameethyl 4-[(1R,3R,3aS,6aR)-1-(2-amino-2-oxoethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-5-yl]benzoate
MolecularFormulaC24H23N4O6
SmilesCCOC(c(cc1)ccc1N(C([C@@H]1[C@H]2[C@@](c(cccc3)c3N3)(C3=O)[NH2+][C@@H]1CC(N)=O)=O)C2=O)=O
InChIInChI=1S/C24H22N4O6/c1-2-34-22(32)12-7-9-13(10-8-12)28-20(30)18-16(11-17(25)29)27-24(19(18)21(28)31)14-5-3-4-6-15(14)26-23(24)33/h3-10,16,18-19,27H,2,11H2,1H3,(H2,25,29)(H,26,33)/p+1/t16-,18+,19+,24-/m0/s1
InChIKNHSFAHCJYKDUMS-ZBAMRAGRSA-O
TotalMolweight463.469
Molweight463.469
MonoisotopicMass463.161761
CLogP-0.2456
CLogS-3.989
H Acceptors10
H Donors3
TotalSurfaceArea316.98
Relative PSA0.35718
PolarSurfaceArea152.48
Druglikeness0.052906
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.47059
Fragments1
Non HAtoms34
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms9
Symmetricatoms2
Amides3
Amines1
AlkylAmines1
BasicNitrogens1
StereoConthis enantiomer

Request More Details | ethyl 4-[(1R,3R,3aS,6aR)-1-(2-amino-2-oxoethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-5-yl]benzoate


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