Structure

InChI Key NPGNOVNWUSPMDP-UTEPHESZSA-N
Smiles CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChI
InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H33N3O5S
Molecular Weight 439.58
AlogP 2.41
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 88.51
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1650818
DrugCentral 2219
FDA SRS 1WAM1OQ30B
PubChem 115163
SureChEMBL SCHEMBL33908
ZINC ZINC000004214799