(2S,3R)-3-((S)-2-(AZETIDINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)-N,2-DIHYDROXYHEPTANAMIDE

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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 NTJDZIGFEMIDFT-AGIUHOORSA-N
Smiles CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCC2
InChI
InChI=1S/C16H27N3O5/c1-2-3-6-11(13(20)14(21)17-24)15(22)19-10-4-7-12(19)16(23)18-8-5-9-18/h11-13,20,24H,2-10H2,1H3,(H,17,21)/t11-,12+,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H27N3O5
Molecular Weight 341.4
AlogP -0.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 110.18
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2237211
PubChem 23520209
SureChEMBL SCHEMBL6862029
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