3JG

(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

Created:2014-08-27
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count2
Bond Count57
Aromatic Bond Count11
2D diagram of 3JG
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Chemical Component Summary

Name(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC21 H27 N3 O4
Molecular Weight385.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C
SMILESCACTVS3.385CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
SMILESOpenEye OEToolkits1.9.2CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O
Canonical SMILESCACTVS3.385 CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O
InChIInChI1.03 InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyInChI1.03 AWAYHHGNFTVEIB-SJORKVTESA-N

Related Resource References

Resource NameReference
PubChem 77232223
ChEMBL CHEMBL3343404