6E5

N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide

Created: 2014-06-18
Last modified:  2014-08-20

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count2
Bond Count73
Aromatic Bond Count22
2D diagram of 6E5
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Chemical Component Summary

NameN-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
Systematic Name (OpenEye OEToolkits)N-[3-[[(2S,4S)-4-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methoxy]pyrrolidin-2-yl]methoxymethyl]phenyl]thiophene-2-carboximidamide
FormulaC29 H31 N5 O2 S2
Molecular Weight545.719
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5
SMILESCACTVS3.385N=C(Nc1cccc(COC[CH]2C[CH](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc4cccc(c4)NC(=N)c5cccs5
Canonical SMILESCACTVS3.385 N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(/c1cccs1)\Nc2cccc(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N/C(=N\[H])/c5cccs5
InChIInChI1.03 InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1
InChIKeyInChI1.03 GPVRORSBZUBDJB-DQEYMECFSA-N

Related Resource References

Resource NameReference
PubChem 76936799
ChEMBL CHEMBL3325614