(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-6-Amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Hydroxy-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-Carboxy-Butanoyl]Amino]-3-(1H-Imidazol-4-Yl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Acetyl]Amino]Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Butanoyl]Amino]Acetyl]Amino]Hexanoyl]Amino]Hexanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Butanoyl]Amino]Hexanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carboxylic Acid; 2,2,2-Trifluoroacetic Acid
[CAS# 26469-81-8]

Identification

• Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-6-Amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Hydroxy-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-Carboxy-Butanoyl]Amino]-3-(1H-Imidazol-4-Yl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Acetyl]Amino]Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Butanoyl]Amino]Acetyl]Amino]Hexanoyl]Amino]Hexanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Butanoyl]Amino]Hexanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carboxylic Acid; 2,2,2-Trifluoroacetic Acid
• Synonyms: -ACTH TRIFLUOROACETATESALT
• Molecular Formula: C₁₃₈H₂₁₁F₃N₄₀O₃₃S
• Molecular Weight: 3047.46
• CAS Registry Number: 26469-81-8
• SMILES: CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc7ccccc7)NC(=O)[C@H](Cc8c[nH]cn8)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc9ccc(cc9)O)NC(=O)[C@@H](CO)N.C(=O)(C(F)(F)F)O
• InChI: 1S/C136H210N40O31S.C2HF3O2/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79;3-2(4,5)1(6)7/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151);(H,6,7)/t86-,88+,89+,90+,91+,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+;/m1./s1
• InChIKey: MCAQPIPWSBBXDA-MGVMXNCNSA-N

Properties

• Refractive index: (Cal.)