(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-METHYLPYRROLIDINE-2-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 LEKJNQCARWHGCQ-VWYCJHECSA-N
Smiles CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC
InChI
InChI=1S/C14H25N3O5/c1-3-4-6-9(11(18)13(20)16-22)14(21)17-8-5-7-10(17)12(19)15-2/h9-11,18,22H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10+,11+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H25N3O5
Molecular Weight 315.37
AlogP -0.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 118.97
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2237205
SureChEMBL SCHEMBL6855067
CONTENTS