QF3

(2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)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 Count78
Chiral Atom Count4
Bond Count81
Aromatic Bond Count16
2D diagram of QF3
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Chemical Component Summary

Name(2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)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-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC29 H38 N4 O6 S
Molecular Weight570.7
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COCCOc1cc(ccc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3OCCOC)c4c(ncs4)C)O
Canonical SMILESCACTVS3.385 COCCOc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C
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)c4c(ncs4)C)O
InChIInChI1.06 InChI=1S/C29H38N4O6S/c1-16(2)26(25-11-17(3)32-39-25)29(36)33-14-21(34)13-23(33)28(35)31-18(4)22-8-7-20(27-19(5)30-15-40-27)12-24(22)38-10-9-37-6/h7-8,11-12,15-16,18,21,23,26,34H,9-10,13-14H2,1-6H3,(H,31,35)/t18-,21+,23-,26+/m0/s1
InChIKeyInChI1.06 VMVWCWSHAYNZLZ-CVGMMOOQSA-N

Related Resource References

Resource NameReference
PubChem 166607348