JAG-1, scrambled TFA(402941-23-5 free base)

Iupac Name

(3S)-3-((S)-1-(L-arginyl-L-cysteinylglycyl)pyrrolidine-2-carboxamido)-4-(((2R)-1-(((2S)-1-(((2S)-1-(((2S)-4-amino-1-((1-(((4S,7S,10S,13S,16R,19S)-10-(4-aminobutyl)-19-carboxy-4-(3-guanidinopropyl)-7,13-bis(4-hydroxybenzyl)-16-(mercaptomethyl)-2,5,8,11,14,17-hexaoxo-20-phenyl-3,6,9,12,15,18-hexaazaicosyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-1,4-dioxobutan-2-yl)amino)-3-carboxy-1-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-mercapto-1-oxopropan-2-yl)amino)-4-oxobutanoic acid--2,2,2-trifluoroacetic acid (1/1)

Inchi Code

1S/C93H127N25O26S3.C2HF3O2/c94-32-8-7-17-59(81(133)109-63(39-53-24-30-56(121)31-25-53)84(136)116-70(48-147)89(141)114-67(91(143)144)40-50-14-5-2-6-15-50)106-82(134)62(38-52-22-28-55(120)29-23-52)108-80(132)58(18-10-34-102-93(99)100)105-73(123)44-103-78(130)60(37-51-20-26-54(119)27-21-51)107-85(137)64(41-72(96)122)111-86(138)65(42-75(125)126)112-83(135)61(36-49-12-3-1-4-13-49)110-88(140)69(47-146)117-87(139)66(43-76(127)128)113-90(142)71-19-11-35-118(71)74(124)45-104-79(131)68(46-145)115-77(129)57(95)16-9-33-101-92(97)98;3-2(4,5)1(6)7/h1-6,12-15,20-31,57-71,119-121,145-147H,7-11,16-19,32-48,94-95H2,(H2,96,122)(H,103,130)(H,104,131)(H,105,123)(H,106,134)(H,107,137)(H,108,132)(H,109,133)(H,110,140)(H,111,138)(H,112,135)(H,113,142)(H,114,141)(H,115,129)(H,116,136)(H,117,139)(H,125,126)(H,127,128)(H,143,144)(H4,97,98,101)(H4,99,100,102);(H,6,7)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-;/m0./s1

InChI key

AANBPLAOWFGJOZ-MMDJUMSWSA-N