General Information of the Compound
Compound ID
CP0374914
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-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]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
C189H297N45O57
Molecular Weight
4111.713
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(C)(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/C189H297N45O57/c1-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-42-58-143(243)213-130(185(285)286)64-69-142(242)198-76-78-288-80-83-291-102-148(248)199-77-79-289-81-82-290-101-147(247)197-73-46-45-55-125(168(268)216-129(67-72-151(253)254)169(269)221-134(86-114-49-38-36-39-50-114)174(274)232-156(108(11)20-2)182(282)210-111(14)161(261)218-136(89-117-92-202-122-54-44-43-53-120(117)122)172(272)220-132(85-105(5)6)173(273)230-154(106(7)8)180(280)217-124(57-48-75-201-188(194)195)164(264)203-94-144(244)211-123(56-47-74-200-187(192)193)163(263)206-97-153(257)258)214-160(260)110(13)208-159(259)109(12)209-167(267)128(63-68-141(191)241)212-145(245)95-204-165(265)126(65-70-149(249)250)215-170(270)131(84-104(3)4)219-171(271)133(88-116-59-61-119(240)62-60-116)222-177(277)138(98-235)225-179(279)140(100-237)226-181(281)155(107(9)10)231-176(276)137(91-152(255)256)223-178(278)139(99-236)227-184(284)158(113(16)239)233-175(275)135(87-115-51-40-37-41-52-115)224-183(283)157(112(15)238)229-146(246)96-205-166(266)127(66-71-150(251)252)228-186(287)189(17,18)234-162(262)121(190)90-118-93-196-103-207-118/h36-41,43-44,49-54,59-62,92-93,103-113,121,123-140,154-158,202,235-240H,19-35,42,45-48,55-58,63-91,94-102,190H2,1-18H3,(H2,191,241)(H,196,207)(H,197,247)(H,198,242)(H,199,248)(H,203,264)(H,204,265)(H,205,266)(H,206,263)(H,208,259)(H,209,267)(H,210,282)(H,211,244)(H,212,245)(H,213,243)(H,214,260)(H,215,270)(H,216,268)(H,217,280)(H,218,261)(H,219,271)(H,220,272)(H,221,269)(H,222,277)(H,223,278)(H,224,283)(H,225,279)(H,226,281)(H,227,284)(H,228,287)(H,229,246)(H,230,273)(H,231,276)(H,232,274)(H,233,275)(H,234,262)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,192,193,200)(H4,194,195,201)/t108-,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
BJOLJDZZINHFBD-LJVKVRIMSA-N
Physicochemical Property
logP
-9.91236
Rotatable Bonds
150
Heavy Atom Count
291
Polar Areas
1608.88
Hydrogen Bond Donor Count
56
Hydrogen Bond Acceptor Count
55
Complexity
291

"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: 122189760
ChEMBL ID
CHEMBL3616744
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 = 0.18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.88 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS