(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-ISOPROPYLPYRROLIDINE-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 AGWBWSXORDYZTQ-AGIUHOORSA-N
Smiles CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC(C)C
InChI
InChI=1S/C16H29N3O5/c1-4-5-7-11(13(20)15(22)18-24)16(23)19-9-6-8-12(19)14(21)17-10(2)3/h10-13,20,24H,4-9H2,1-3H3,(H,17,21)(H,18,22)/t11-,12+,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H29N3O5
Molecular Weight 343.42
AlogP 0.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 118.97
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2237208
PubChem 23520188
SureChEMBL SCHEMBL6862042
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