General Information of the Compound
Compound ID
CP0484490
Compound Name
(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-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]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(icosanoylamino)-5-oxopentanoic acid
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Structure
Formula
C188H295N45O57
Molecular Weight
4097.686
Canonical SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O
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InChI
InChI=1S/C188H295N45O57/c1-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-41-57-143(242)213-130(186(285)286)63-68-142(241)197-75-77-287-79-82-290-101-148(247)198-76-78-288-80-81-289-100-147(246)196-72-45-44-54-125(169(268)217-129(66-71-151(252)253)170(269)222-134(85-114-48-37-35-38-49-114)175(274)232-156(107(11)19-2)183(282)210-111(15)162(261)219-136(88-117-91-201-122-53-43-42-52-120(117)122)173(272)221-132(84-104(5)6)174(273)230-154(105(7)8)181(280)218-124(56-47-74-200-188(193)194)165(264)202-93-144(243)211-123(55-46-73-199-187(191)192)164(263)205-96-153(256)257)214-160(259)109(13)207-159(258)108(12)209-168(267)128(62-67-141(190)240)212-145(244)94-203-167(266)127(65-70-150(250)251)216-171(270)131(83-103(3)4)220-172(271)133(87-116-58-60-119(239)61-59-116)223-178(277)138(97-234)226-180(279)140(99-236)227-182(281)155(106(9)10)231-177(276)137(90-152(254)255)224-179(278)139(98-235)228-185(284)158(113(17)238)233-176(275)135(86-115-50-39-36-40-51-115)225-184(283)157(112(16)237)229-146(245)95-204-166(265)126(64-69-149(248)249)215-161(260)110(14)208-163(262)121(189)89-118-92-195-102-206-118/h35-40,42-43,48-53,58-61,91-92,102-113,121,123-140,154-158,201,234-239H,18-34,41,44-47,54-57,62-90,93-101,189H2,1-17H3,(H2,190,240)(H,195,206)(H,196,246)(H,197,241)(H,198,247)(H,202,264)(H,203,266)(H,204,265)(H,205,263)(H,207,258)(H,208,262)(H,209,267)(H,210,282)(H,211,243)(H,212,244)(H,213,242)(H,214,259)(H,215,260)(H,216,270)(H,217,268)(H,218,280)(H,219,261)(H,220,271)(H,221,272)(H,222,269)(H,223,277)(H,224,278)(H,225,283)(H,226,279)(H,227,281)(H,228,284)(H,229,245)(H,230,273)(H,231,276)(H,232,274)(H,233,275)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,285,286)(H4,191,192,199)(H4,193,194,200)/t107-,108-,109-,110-,111-,112+,113+,121-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,154-,155-,156-,157-,158-/m0/s1
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InChIKey
RLGFFPZBLMZOSN-UWOQHKCASA-N
Physicochemical Property
logP
-10.30246
Rotatable Bonds
150
Heavy Atom Count
290
Polar Areas
1608.88
Hydrogen Bond Donor Count
56
Hydrogen Bond Acceptor Count
55
Complexity
290

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 122189731
ChEMBL ID
CHEMBL3616713
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01356, Glucagon-like peptide 1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21
 Cell Line Info 
Mesocricetus auratus (Golden hamster)  2
1
IC50 = 0.16 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.97 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS