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Substance Name: l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester, mono(trifluoroacetate) (salt)
RN: 76408-71-4
InChIKey: ZJYOMSNOKURAEI-ZDGYKXOBSA-N

Molecular Formula

  • C51-H72-N10-O17-S3.C2-H-F3-O2

Molecular Weight

  • 1307.4027
 
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Names and Synonyms

Synonym

  • EINECS 278-449-9

Systematic Name

  • l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester, mono(trifluoroacetate) (salt)

Registry Numbers

CAS Registry Number

  • 76408-71-4

System Generated Number

  • 0076408714

Molecular Formulas

Molecular Formula

  • C51-H72-N10-O17-S3.C2-H-F3-O2

Molecular Formula Fragments

  • C2-H-F3-O2
  • C51-H72-N10-O17-S3
  • COMPONENT

Structure Descriptors

InChI

1S/C51H72N10O17S3.C2HF3O2/c1-32(63)43(58-45(66)39(52)17-11-12-22-53-51(72)78-23-25-80(4,73)74)48(69)55-40(27-35-13-7-5-8-14-35)46(67)59-44(33(2)64)49(70)56-41(28-62)47(68)57-42(29-79-31-54-34(3)65)50(71)77-24-26-81(75,76)30-36-18-20-38(21-19-36)61-60-37-15-9-6-10-16-37;3-2(4,5)1(6)7/h5-10,13-16,18-21,32-33,39-44,62-64H,11-12,17,22-31,52H2,1-4H3,(H,53,72)(H,54,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,67);(H,6,7)/b61-60+;/t32-,33-,39+,40+,41+,42+,43+,44+;/m1./s1

InChIKey

ZJYOMSNOKURAEI-ZDGYKXOBSA-N

Smiles

C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCNC(=O)C)C(=O)OCCS(=O)(=O)Cc2ccc(cc2)/N=N/c3ccccc3)NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)C)N)O.C(=O)(C(F)(F)F)O