EBX

4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide

Created:2019-12-10
Last modified:  2020-09-02

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count59
Aromatic Bond Count11
2D diagram of EBX

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Chemical Component Summary

Name4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
FormulaC22 H26 N4 O5
Molecular Weight426.466
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[CH](NC1=C(Nc2ccnc(c2O)C(=O)N(C)C)C(=O)C1=O)c3occ(c3)C(C)C
SMILESOpenEye OEToolkits2.0.7CCC(c1cc(co1)C(C)C)NC2=C(C(=O)C2=O)Nc3ccnc(c3O)C(=O)N(C)C
Canonical SMILESCACTVS3.385 CC[C@@H](NC1=C(Nc2ccnc(c2O)C(=O)N(C)C)C(=O)C1=O)c3occ(c3)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@H](c1cc(co1)C(C)C)NC2=C(C(=O)C2=O)Nc3ccnc(c3O)C(=O)N(C)C
InChIInChI1.03 InChI=1S/C22H26N4O5/c1-6-13(15-9-12(10-31-15)11(2)3)24-16-17(21(29)20(16)28)25-14-7-8-23-18(19(14)27)22(30)26(4)5/h7-11,13,24,27H,6H2,1-5H3,(H,23,25)/t13-/m1/s1
InChIKeyInChI1.03 JSZQMZJVSCVDMA-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 153466996