QFY

{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

Created: 2019-10-25
Last modified:  2020-05-06

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Chemical Details

Formal Charge3
Atom Count66
Chiral Atom Count3
Bond Count71
Aromatic Bond Count12
2D diagram of QFY
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Chemical Component Summary

Name{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H32 Fe N6 O2 S
Molecular Weight524.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C12NC(=O)NC1CSC2CCCCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc5)cccc6)=O
SMILESCACTVS3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
SMILESOpenEye OEToolkits2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILESCACTVS3.385 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChIInChI1.03 InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);/q;+3/t20-,21-,23-;/m0./s1
InChIKeyInChI1.03 WAWFAHHVBQXZAY-XCZLHMEYSA-N