Beinaglutide

Structural Information

Molecular Formula

C₁₄₉H₂₂₅N₃₉O₄₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CNC=N6)N

InChI

InChI=1S/C149H225N39O46/c1-17-76(10)119(145(230)166-80(14)125(210)174-104(60-86-63-158-91-36-25-24-35-89(86)91)135(220)176-100(56-73(4)5)136(221)185-117(74(6)7)143(228)173-92(37-26-28-52-150)127(212)159-66-111(197)168-98(148(233)234)39-30-54-157-149(154)155)187-137(222)102(57-83-31-20-18-21-32-83)177-132(217)97(47-51-115(203)204)172-131(216)93(38-27-29-53-151)169-123(208)78(12)163-122(207)77(11)165-130(215)96(44-48-109(153)195)167-110(196)65-160-129(214)95(46-50-114(201)202)171-133(218)99(55-72(2)3)175-134(219)101(59-85-40-42-88(194)43-41-85)178-140(225)106(68-189)181-142(227)108(70-191)182-144(229)118(75(8)9)186-139(224)105(62-116(205)206)179-141(226)107(69-190)183-147(232)121(82(16)193)188-138(223)103(58-84-33-22-19-23-34-84)180-146(231)120(81(15)192)184-112(198)67-161-128(213)94(45-49-113(199)200)170-124(209)79(13)164-126(211)90(152)61-87-64-156-71-162-87/h18-25,31-36,40-43,63-64,71-82,90,92-108,117-121,158,189-194H,17,26-30,37-39,44-62,65-70,150-152H2,1-16H3,(H2,153,195)(H,156,162)(H,159,212)(H,160,214)(H,161,213)(H,163,207)(H,164,211)(H,165,215)(H,166,230)(H,167,196)(H,168,197)(H,169,208)(H,170,209)(H,171,218)(H,172,216)(H,173,228)(H,174,210)(H,175,219)(H,176,220)(H,177,217)(H,178,225)(H,179,226)(H,180,231)(H,181,227)(H,182,229)(H,183,232)(H,184,198)(H,185,221)(H,186,224)(H,187,222)(H,188,223)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,233,234)(H4,154,155,157)/t76-,77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,121-/m0/s1

InChIKey

NGJOFQZEYQGZMB-KTKZVXAJSA-N

Compound name

(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 131801470
• CID 153339766