2-{[4-(Phenyldiazenyl)benzyl]sulfonyl}ethyl N⁶-{[2-(methylsulfonyl)ethoxy]carbonyl}-L-lysyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-S-(acetamidomethyl)-L-cysteinate trifluoroacetate (1:1)
[CAS# 76408-71-4]

Identification

• Name: 2-{[4-(Phenyldiazenyl)benzyl]sulfonyl}ethyl N⁶-{[2-(methylsulfonyl)ethoxy]carbonyl}-L-lysyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-S-(acetamidomethyl)-L-cysteinate trifluoroacetate (1:1)
• Synonyms: 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)
• Molecular Formula: C₅₃H₇₃F₃N₁₀O₁₉S₃
• Molecular Weight: 1307.39
• CAS Registry Number: 76408-71-4
• EINECS: 278-449-9
• SMILES: FC(F)(F)C(O)=O.CS(=O)(=O)CCOC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCS(=O)(=O)Cc3ccc(N=Nc2ccccc2)cc3
• 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)/t32?,33?,39-,40-,41-,42-,43-,44-;/m0./s1
• InChIKey: ZJYOMSNOKURAEI-CLORJQPTSA-N

Properties

• Boiling point: 1556.4°C at 760 mmHg (Cal.)
• Flash point: 895.1°C (Cal.)