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Substance Name: Bis(benzylpenicilloyl)-1,6-diaminohexane
RN: 21291-04-3
InChIKey: WXHLWNHZNFSZNF-HTCODBRUSA-N

Note

  • Lactam ring opened so inactive; bivalent penicilloyl hapten.

Molecular Weight

  • 748.9652
 
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Names and Synonyms

Name of Substance

  • Bis(benzylpenicilloyl)-1,6-diaminohexane

Systematic Name

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxamide, N,N'-1,6-hexanediylbis(3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha(2'R*,5'S*,6'S*),5alpha,6beta))-

Registry Numbers

CAS Registry Number

  • 21291-04-3

System Generated Number

  • 0021291043

Structure Descriptors

InChI

1S/C38H48N6O6S2/c1-37(2)29(43-33(49)27(35(43)51-37)41-25(45)21-23-15-9-7-10-16-23)31(47)39-19-13-5-6-14-20-40-32(48)30-38(3,4)52-36-28(34(50)44(30)36)42-26(46)22-24-17-11-8-12-18-24/h7-12,15-18,27-30,35-36H,5-6,13-14,19-22H2,1-4H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t27-,28-,29+,30+,35-,36-/m1/s1

InChIKey

WXHLWNHZNFSZNF-HTCODBRUSA-N

Smiles

CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)NCCCCCCNC(=O)[C@@H]4N5[C@H](SC4(C)C)[C@H](NC(=O)Cc6ccccc6)C5=O