(4-NITROPHENYL)METHYL [2R-[1(E),2A,3A]]-A-(1-HYDROXYETHYLIDENE)-4-OXO-3-[(PHENOXYACETYL)AMINO]-2-[[(P-TOLYL)SULPHONYL]THIO]AZETIDINE-1-ACETATE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key XKLYMECUXBBIJO-UHFFFAOYSA-N
Smiles O=C(OCC1=CC=C(C=C1)N(=O)=O)C(=C(O)C)N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2SS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1/C29H27N3O10S2/c1-18-8-14-23(15-9-18)44(39,40)43-28-25(30-24(34)17-41-22-6-4-3-5-7-22)27(35)31(28)26(19(2)33)29(36)42-16-20-10-12-21(13-11-20)32(37)38/h3-15,25,28,33H,16-17H2,1-2H3,(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27N3O10S2
Molecular Weight 641.11
AlogP 4.43
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 185.94
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 57561-88-3
NORMAN SUSDAT
PubChem 70454430
CONTENTS