N-(BENZO[D][1,3]DIOXOL-5-YL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYL-PROPYL]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 IHBNEZQRWFGSDB-QRWLVFNGSA-N
Smiles CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc3OCOc3c2
InChI
InChI=1S/C23H30N4O7/c1-4-5-6-15(10-27(31)12-28)21(29)26-20(14(2)3)23-25-17(11-32-23)22(30)24-16-7-8-18-19(9-16)34-13-33-18/h7-9,11-12,14-15,20,31H,4-6,10,13H2,1-3H3,(H,24,30)(H,26,29)/t15-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30N4O7
Molecular Weight 474.51
AlogP 2.43
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 143.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2282584
PubChem 66548860
CONTENTS