QFF

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count3
Bond Count65
Aromatic Bond Count16
2D diagram of QFF
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC24 H28 N4 O5 S
Molecular Weight484.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O
Canonical SMILESCACTVS3.385 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O
InChIInChI1.06 InChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1
InChIKeyInChI1.06 JHCAFLBHJQDQTN-SLYNCCJLSA-N

Related Resource References

Resource NameReference
PubChem 142573002