N-(5-FLUOROPYRIDIN-2-YL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]OXAZOLE-4-CARBOXAMIDE

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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 UHGWNJGWPSDAIH-KDOFPFPSSA-N
Smiles CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)cn2
InChI
InChI=1S/C21H28FN5O5/c1-4-5-6-14(10-27(31)12-28)19(29)26-18(13(2)3)21-24-16(11-32-21)20(30)25-17-8-7-15(22)9-23-17/h7-9,11-14,18,31H,4-6,10H2,1-3H3,(H,26,29)(H,23,25,30)/t14-,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28FN5O5
Molecular Weight 449.48
AlogP 2.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 137.66
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2282582
PubChem 66549046
CONTENTS