SI0

[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper

Created: 2017-08-15
Last modified:  2017-11-22

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count3
Bond Count81
Aromatic Bond Count12
2D diagram of SI0
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Chemical Component Summary

Name[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper
Systematic Name (OpenEye OEToolkits)n/a
FormulaC26 H37 Cu N6 O5 S
Molecular Weight609.22
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CCCCC5C6C(CS5)NC(N6)=O)=O)(O)OO
SMILESCACTVS3.385O.OO[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
SMILESOpenEye OEToolkits2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILESCACTVS3.385 O.OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
Canonical SMILESOpenEye OEToolkits2.0.6 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChIInChI1.03 InChI=1S/C26H36N6O2S.Cu.H2O2.H2O/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21;;1-2;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1-2H;1H2/q;+2;;/p-2/t22-,23-,25-;;;/m0.../s1
InChIKeyInChI1.03 SVQNDSDGGJXXHV-GPELIKAGSA-L