(S)-N-(4,5-DIMETHYLTHIAZOL-2-YL)-1-((S)-2-((R)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YBVPXLYUVNYFKN-HZSPNIEDSA-N
Smiles CCCC[C@H]([C@@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nc(C)c(C)s2
InChI
InChI=1S/C18H27FN4O4S/c1-4-5-7-12(14(19)16(25)22-27)17(26)23-9-6-8-13(23)15(24)21-18-20-10(2)11(3)28-18/h12-14,27H,4-9H2,1-3H3,(H,22,25)(H,20,21,24)/t12-,13+,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H27FN4O4S
Molecular Weight 414.49
AlogP 1.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 139.87
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2237198
PubChem 23520271
SureChEMBL SCHEMBL6861087
CONTENTS