Molecule ID: 71728421

IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a 39-membered polypeptide consisting of His, Ser, Asp, Gly, Thr, Phe, Thr, Ser, Asp, Leu, Ser, Lys, Gln, Met, Glu, Glu, Glu, Ala, Val, Arg, Leu, Phe, Ile, Glu, Trp, Leu, Lys, Asn, Gly, Gly, Pro, Ser, Ser, Gly, Ala, Pro, Pro, Pro and Ser-NH2 residues joined in sequence. It is isolated from venom of the Gila monster lizard Heloderma horridum. It has a role as a glucagon-like peptide-1 receptor agonist and a metabolite.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCSC)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N=C(O)CN=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@@H](N)Cc1cnc[nH]1)[C@H](C)O)[C@H](C)O)C(C)C)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(=N)O)C(O)=NCC(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(O)=NCC(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(=N)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][Ring2][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch2][S][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][#C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][S][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=N][O]

InChI: InChI=1S/C184H282N50O61S/c1-16-93(10)146(178(290)211-112(51-56-142(255)256)162(274)216-119(71-100-76-195-104-39-24-23-38-102(100)104)167(279)213-114(66-89(2)3)164(276)203-106(41-26-28-59-186)157(269)217-120(73-134(189)244)152(264)197-78-135(245)196-81-138(248)231-61-30-43-129(231)175(287)225-127(86-239)174(286)223-124(83-236)154(266)199-79-136(246)201-95(12)181(293)233-63-32-45-131(233)183(295)234-64-33-46-132(234)182(294)232-62-31-44-130(232)176(288)221-123(82-235)149(190)261)229-169(281)117(69-98-34-19-17-20-35-98)215-165(277)115(67-90(4)5)212-158(270)107(42-29-60-194-184(191)192)210-177(289)145(92(8)9)228-150(262)94(11)202-155(267)109(48-53-139(249)250)206-160(272)110(49-54-140(251)252)207-161(273)111(50-55-141(253)254)208-163(275)113(57-65-296-15)209-159(271)108(47-52-133(188)243)205-156(268)105(40-25-27-58-185)204-171(283)126(85-238)224-166(278)116(68-91(6)7)214-168(280)122(75-144(259)260)219-173(285)128(87-240)226-180(292)148(97(14)242)230-170(282)118(70-99-36-21-18-22-37-99)220-179(291)147(96(13)241)227-137(247)80-198-153(265)121(74-143(257)258)218-172(284)125(84-237)222-151(263)103(187)72-101-77-193-88-200-101/h17-24,34-39,76-77,88-97,103,105-132,145-148,195,235-242H,16,25-33,40-75,78-87,185-187H2,1-15H3,(H2,188,243)(H2,189,244)(H2,190,261)(H,193,200)(H,196,245)(H,197,264)(H,198,265)(H,199,266)(H,201,246)(H,202,267)(H,203,276)(H,204,283)(H,205,268)(H,206,272)(H,207,273)(H,208,275)(H,209,271)(H,210,289)(H,211,290)(H,212,270)(H,213,279)(H,214,280)(H,215,277)(H,216,274)(H,217,269)(H,218,284)(H,219,285)(H,220,291)(H,221,288)(H,222,263)(H,223,286)(H,224,278)(H,225,287)(H,226,292)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t93-,94-,95-,96-,97-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,145-,146-,147-,148-/m0/s1

Molecular Properties:
- Polar Surface Area: 1800.0 Ų
- LogP: -22.0