Semparatide

Structural Information

Molecular Formula

C₁₇₅H₃₀₀N₅₆O₅₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N

InChI

InChI=1S/C175H300N56O51/c1-24-93(20)138(230-169(279)127(80-233)227-143(253)101(37-26-30-56-177)201-130(237)78-196-142(252)100(36-25-29-55-176)202-165(275)124(73-135(246)247)226-164(274)122(71-98-76-191-82-198-98)223-162(272)120(69-91(16)17)220-160(270)117(66-88(10)11)216-151(261)107(43-49-128(181)235)209-163(273)121(70-97-75-190-81-197-97)222-154(264)112(48-54-134(244)245)212-168(278)126(79-232)228-170(280)137(92(18)19)229-141(251)94(21)180)171(281)213-108(44-50-129(182)236)152(262)225-125(74-136(248)249)166(276)221-113(62-84(2)3)155(265)207-106(42-35-61-195-175(188)189)145(255)205-104(40-33-59-193-173(184)185)144(254)206-105(41-34-60-194-174(186)187)146(256)208-111(47-53-133(242)243)153(263)217-118(67-89(12)13)159(269)219-115(64-86(6)7)157(267)211-109(45-51-131(238)239)149(259)203-102(38-27-31-57-178)147(257)214-116(65-87(8)9)158(268)218-114(63-85(4)5)156(266)210-110(46-52-132(240)241)150(260)204-103(39-28-32-58-179)148(258)215-119(68-90(14)15)161(271)224-123(72-99-77-192-83-199-99)167(277)231-139(96(23)234)172(282)200-95(22)140(183)250/h75-77,81-96,100-127,137-139,232-234H,24-74,78-80,176-180H2,1-23H3,(H2,181,235)(H2,182,236)(H2,183,250)(H,190,197)(H,191,198)(H,192,199)(H,196,252)(H,200,282)(H,201,237)(H,202,275)(H,203,259)(H,204,260)(H,205,255)(H,206,254)(H,207,265)(H,208,256)(H,209,273)(H,210,266)(H,211,267)(H,212,278)(H,213,281)(H,214,257)(H,215,258)(H,216,261)(H,217,263)(H,218,268)(H,219,269)(H,220,270)(H,221,276)(H,222,264)(H,223,272)(H,224,271)(H,225,262)(H,226,274)(H,227,253)(H,228,280)(H,229,251)(H,230,279)(H,231,277)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)/t93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,137-,138-,139-/m0/s1

InChIKey

BLQSIKSVAXFNRH-ZMWZJJJDSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131055