General Information of the Compound
Compound ID
CP0564499
Compound Name
(2S)-2-[12-[3-[(2R)-3-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-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-5-yl)propanoyl]amino]acetyl]amino]-4-carboxybutanoyl]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]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]dodecanoylamino]pentanedioic acid
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Structure
Formula
C212H328N56O69S2
Molecular Weight
4829.413
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=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](CCC(O)=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](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C1=O)C(N)=O
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InChI
InChI=1S/C212H328N56O69S2/c1-15-111(10)171(203(329)246-129(58-66-155(217)278)187(313)251-141(89-117-93-226-122-43-28-27-42-120(117)122)192(318)248-136(84-107(2)3)189(315)237-123(44-29-31-74-213)181(307)239-127(60-68-164(288)289)178(304)229-95-157(280)227-99-162(285)264-79-36-48-149(264)200(326)256-145(102-271)198(324)254-143(100-269)179(305)231-97-159(282)235-134(47-35-77-225-212(221)222)206(332)266-81-38-50-151(266)208(334)267-82-39-51-152(267)207(333)265-80-37-49-150(265)201(327)257-146(103-272)199(325)259-148(174(218)300)105-339-153-92-161(284)268(209(153)335)78-33-22-20-18-16-17-19-21-26-52-156(279)236-135(210(336)337)64-72-168(296)297)262-194(320)139(88-116-53-55-119(276)56-54-116)250-190(316)137(85-108(4)5)247-183(309)125(46-34-76-224-211(219)220)245-202(328)170(110(8)9)261-175(301)112(11)233-180(306)130(61-69-165(290)291)241-185(311)131(62-70-166(292)293)242-186(312)132(63-71-167(294)295)243-188(314)133(73-83-338-14)244-184(310)128(57-65-154(216)277)240-182(308)124(45-30-32-75-214)238-196(322)144(101-270)255-191(317)138(86-109(6)7)249-193(319)142(91-169(298)299)252-197(323)147(104-273)258-205(331)173(114(13)275)263-195(321)140(87-115-40-24-23-25-41-115)253-204(330)172(113(12)274)260-160(283)98-230-177(303)126(59-67-163(286)287)234-158(281)96-228-176(302)121(215)90-118-94-223-106-232-118/h23-25,27-28,40-43,53-56,93-94,106-114,121,123-153,170-173,226,269-276H,15-22,26,29-39,44-52,57-92,95-105,213-215H2,1-14H3,(H2,216,277)(H2,217,278)(H2,218,300)(H,223,232)(H,227,280)(H,228,302)(H,229,304)(H,230,303)(H,231,305)(H,233,306)(H,234,281)(H,235,282)(H,236,279)(H,237,315)(H,238,322)(H,239,307)(H,240,308)(H,241,311)(H,242,312)(H,243,314)(H,244,310)(H,245,328)(H,246,329)(H,247,309)(H,248,318)(H,249,319)(H,250,316)(H,251,313)(H,252,323)(H,253,330)(H,254,324)(H,255,317)(H,256,326)(H,257,327)(H,258,331)(H,259,325)(H,260,283)(H,261,301)(H,262,320)(H,263,321)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,336,337)(H4,219,220,224)(H4,221,222,225)/t111-,112-,113+,114+,121-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153?,170-,171-,172-,173-/m0/s1
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InChIKey
HAAGJNMPILZMBD-MRIUNJBJSA-N
Physicochemical Property
logP
-19.58456
Rotatable Bonds
161
Heavy Atom Count
339
Polar Areas
2002.06
Hydrogen Bond Donor Count
66
Hydrogen Bond Acceptor Count
69
Complexity
339

"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: 155526075
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
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.0202 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS