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Substance Name: Emd 55450
RN: 126657-82-7
InChIKey: HHGJXWXMIPQAKO-XJSDINBQSA-N

Note

  • Analog of EMD 55068 with terminal amino group blocked by benzyloxycarbonyl group; a synthetic renin antagonist.

Molecular Weight

  • 914.155
 
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Names and Synonyms

Name of Substance

  • Emd 55450

Synonym

  • Emd-55450

Systematic Name

  • L-threo-Pentonamide, N-(1-((((3-amino-5,6-dimethylpyrazinyl)methyl)amino)carbonyl)-2-methylbutyl)-5-cyclohexyl-2,4,5-trideoxy-4-((N-(N-(1-oxo-6-(((phenylmethoxy)carbonyl)amino)hexyl)-L-phenylalanyl)glycyl)amino)-, (S-(R*,R*))-

Registry Numbers

CAS Registry Number

  • 126657-82-7

System Generated Number

  • 0126657827

Structure Descriptors

InChI

1S/C49H71N9O8/c1-5-32(2)45(48(64)52-29-40-46(50)55-34(4)33(3)54-40)58-43(61)28-41(59)38(26-35-18-10-6-11-19-35)56-44(62)30-53-47(63)39(27-36-20-12-7-13-21-36)57-42(60)24-16-9-17-25-51-49(65)66-31-37-22-14-8-15-23-37/h7-8,12-15,20-23,32,35,38-39,41,45,59H,5-6,9-11,16-19,24-31H2,1-4H3,(H2,50,55)(H,51,65)(H,52,64)(H,53,63)(H,56,62)(H,57,60)(H,58,61)/t32-,38-,39-,41-,45-/m0/s1

InChIKey

HHGJXWXMIPQAKO-XJSDINBQSA-N

Smiles

O[C@@H](CC(N[C@H](C(NCc1c(N)nc(C)c(C)n1)=O)[C@@H](C)CC)=O)[C@H](CC1CCCCC1)NC(=O)CNC([C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)OCc1ccccc1)=O