8T2

~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide

Created: 2017-03-03
Last modified:  2018-03-21

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count1
Bond Count83
Aromatic Bond Count18
2D diagram of 8T2
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Chemical Component Summary

Name~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
FormulaC31 H36 N4 O10
Molecular Weight624.638
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Oc1cccc(C(=O)NCCCCNC(=O)[CH](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O
SMILESOpenEye OEToolkits2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
Canonical SMILESCACTVS3.385 Oc1cccc(C(=O)NCCCCNC(=O)[C@H](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
InChIInChI1.03 InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)/t21-/m0/s1
InChIKeyInChI1.03 FRTUVWLJPRMTFC-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 11146574