QE0

(2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Created: 2022-10-26
Last modified:  2023-02-15

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count4
Bond Count71
Aromatic Bond Count11
2D diagram of QE0
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Chemical Component Summary

Name(2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC25 H34 Cl N3 O6
Molecular Weight508.007
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COCCOc1cc(Cl)ccc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3OCCOC)Cl)O
Canonical SMILESCACTVS3.385 COCCOc1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3OCCOC)Cl)O
InChIInChI1.06 InChI=1S/C25H34ClN3O6/c1-14(2)23(22-10-15(3)28-35-22)25(32)29-13-18(30)12-20(29)24(31)27-16(4)19-7-6-17(26)11-21(19)34-9-8-33-5/h6-7,10-11,14,16,18,20,23,30H,8-9,12-13H2,1-5H3,(H,27,31)/t16-,18+,20-,23+/m0/s1
InChIKeyInChI1.06 WKWHAFRANUQYKI-KZHMMYNISA-N

Related Resource References

Resource NameReference
PubChem 166607346