2-[Nalpha-Benzoylbenzoicamido-N6-(6-biotinamidocaproyl)-L-lysinylamido]ethyl Methanethiosulfonate

Analyte Name

2-[Nalpha-Benzoylbenzoicamido-N6-(6-biotinamidocaproyl)-L-lysinylamido]ethyl methanethiosulfonate

CAS Number

910036-44-1

Molecular Formula

C39 H54 N6 O8 S3

Molecular Weight

831.08

Accurate Mass

830.3165

SMILES

CS(=O)(=O)SCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)c3ccc(cc3)C(=O)c4ccccc4

InChI

InChI=1S/C39H54N6O8S3/c1-56(52,53)55-25-24-42-38(50)30(43-37(49)29-20-18-28(19-21-29)36(48)27-12-4-2-5-13-27)14-9-11-23-41-33(46)16-6-3-10-22-40-34(47)17-8-7-15-32-35-31(26-54-32)44-39(51)45-35/h2,4-5,12-13,18-21,30-32,35H,3,6-11,14-17,22-26H2,1H3,(H,40,47)(H,41,46)(H,42,50)(H,43,49)(H2,44,45,51)/t30?,31-,32-,35-/m0/s1

IUPAC

N-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-1-(2-methylsulfonylsulfanylethylcarbamoyl)pentyl]-4-benzoyl-benzamide

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat