2-{[4-(Phenyldiazenyl)benzyl]sulfonyl}ethyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-S-(acetamidomethyl)-L-cysteinate
[CAS# 76408-66-7]

Identification

• Name: 2-{[4-(Phenyldiazenyl)benzyl]sulfonyl}ethyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-S-(acetamidomethyl)-L-cysteinate
• Synonyms: 2-[[[4-(phenylazo)phenyl]methyl]sulphonyl]ethyl S-(acetamidomethyl)-N-[N-[N-[N-[N-(tert-butoxycarbonyl)-L-threonyl]-3-phenyl-L-alanyl]-L-threonyl]-L-seryl]-L-cysteinate
• Molecular Formula: C₄₆H₆₂N₈O₁₄S₂
• Molecular Weight: 1015.16
• CAS Registry Number: 76408-66-7
• EINECS: 278-446-2
• SMILES: CC(O)[C@H](NC(=O)OC(C)(C)C)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/C46H62N8O14S2/c1-28(56)38(51-40(59)35(23-31-13-9-7-10-14-31)48-43(62)39(29(2)57)52-45(64)68-46(4,5)6)42(61)49-36(24-55)41(60)50-37(25-69-27-47-30(3)58)44(63)67-21-22-70(65,66)26-32-17-19-34(20-18-32)54-53-33-15-11-8-12-16-33/h7-20,28-29,35-39,55-57H,21-27H2,1-6H3,(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)(H,52,64)/t28?,29?,35-,36-,37-,38-,39-/m0/s1
• InChIKey: KUOQIHTXLWEQFX-CPILGWCCSA-N

Properties

• Density: 1.367g/cm³ (Cal.)
• Boiling point: 1333.858°C at 760 mmHg (Cal.)
• Flash point: 760.49°C (Cal.)