Analyte Name

Bivalirudin Plus-Gly Fragment Trifluoroacetic Acid Salt (Impurity)

Molecular Formula

C100H141N25O34 • x[C2HF3O2]

Molecular Weight

2338.4

SMILES

FC(C(O)=O)(F)F.O=C(NCC(NCC(N[C@H](C(NCC(NCC(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@H](C(N[C@H](C(N[C@@H]([C@H](CC)C)C(C([C@H]2N(C([C@@H](NC([C@@H](NN[C@@H](CC3=CC=C(C=C3)O)C(N[C@H]([C]=O)CC(C)C)=O)CCC(O)=O)=O)CCC(O)=O)=O)CCC2)=O)=O)=O)CCC(O)=O)=O)CCC(O)=O)=O)=O)=O)=O)=O)CC(N)=O)=O)=O)CNC(CNC([C@H]4N(C([C@@H](NN5CCC[C@H]5C(N[C@@H](CC6=CC=CC=C6)[C]=O)=O)CCCNC(N)=N)=O)CCC4)=O)=O

InChI

InChI=1S/C100H139N25O33.C2HF3O2/c1-5-55(4)86(88(147)87(146)71-21-13-37-123(71)98(157)65(31-35-84(142)143)117-92(151)64(30-34-83(140)141)120-121-70(43-58-24-26-61(128)27-25-58)95(154)111-59(52-126)40-54(2)3)119-91(150)63(29-33-82(138)139)115-90(149)62(28-32-81(136)137)116-93(152)67(42-57-18-10-7-11-19-57)118-94(153)69(45-85(144)145)114-80(135)51-108-77(132)48-109-89(148)68(44-74(101)129)113-79(134)50-107-76(131)47-105-75(130)46-106-78(133)49-110-96(155)72-22-14-38-124(72)99(158)66(20-12-36-104-100(102)103)122-125-39-15-23-73(125)97(156)112-60(53-127)41-56-16-8-6-9-17-56;3-2(4,5)1(6)7/h6-11,16-19,24-27,54-55,59-60,62-73,86,120-122,128H,5,12-15,20-23,28-51H2,1-4H3,(H2,101,129)(H,105,130)(H,106,133)(H,107,131)(H,108,132)(H,109,148)(H,110,155)(H,111,154)(H,112,156)(H,113,134)(H,114,135)(H,115,149)(H,116,152)(H,117,151)(H,118,153)(H,119,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H4,102,103,104);(H,6,7)/t55-,59-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,86-;/m0./s1

IUPAC

(S)-4-((S)-2-((S)-2-(2-(2-((S)-4-amino-4-oxo-2-(2-(2-(2-(2-((S)-1-(((S)-2-(((S)-1-oxo-3-phenyl-1l3-propan-2-yl)carbamoyl)pyrrolidin-1-yl)-L-arginyl)pyrrolidine-2-carboxamido)acetamido)acetamido)acetamido)acetamido)butanamido)acetamido)acetamido)-3-carboxypropanamido)-3-phenylpropanamido)-5-(((S)-4-carboxy-1-(((3S,4S)-1-((S)-1-((((S)-3-(4-hydroxyphenyl)-1-(((S)-4-methyl-1-oxo-1l3-pentan-2-yl)amino)-1-oxopropan-2-yl)amino)-L-glutamyl-L-glutamyl)pyrrolidin-2-yl)-4-methyl-1,2-dioxohexan-3-yl)amino)-1-oxobutan-2-yl)amino)-5-oxopentanoic acid--2,2,2-trifluoroacetic acid (1/1)

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Bivalirudin