General Information of the Compound
Compound ID
CP0543885
Compound Name
(2S)-2-[12-[3-[(2R)-3-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-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]-5-carbamimidamido-1-oxopentan-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]-4-carboxy-1-oxobutan-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]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]dodecanoylamino]pentanedioic acid
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Structure
Formula
C206H316N54O68S2
Molecular Weight
4701.238
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](CSC1CC(=O)N(CCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C1=O)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(N)=O
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InChI
InChI=1S/C206H316N54O68S2/c1-15-107(10)166(197(320)238-124(55-63-150(210)270)181(304)243-136(85-113-89-219-118-41-28-27-40-116(113)118)186(309)240-131(80-103(2)3)183(306)230-119(42-29-30-71-207)176(299)231-122(57-65-159(280)281)173(296)222-91-152(272)220-95-157(277)256-75-34-45-144(256)194(317)249-141(99-264)191(314)247-139(97-262)174(297)224-93-154(274)228-129(44-33-73-218-206(214)215)200(323)258-77-36-47-146(258)202(325)259-78-37-48-147(259)201(324)257-76-35-46-145(257)195(318)246-138(96-261)169(211)292)254-188(311)134(84-112-50-52-115(268)53-51-112)242-184(307)132(81-104(4)5)239-177(300)120(43-32-72-217-205(212)213)237-196(319)165(106(8)9)253-170(293)108(11)226-175(298)125(58-66-160(282)283)232-179(302)126(59-67-161(284)285)233-180(303)127(60-68-162(286)287)234-182(305)128(70-79-329-14)236-178(301)123(54-62-149(209)269)235-193(316)143(101-330-148-88-156(276)260(203(148)326)74-31-22-20-18-16-17-19-21-26-49-151(271)229-130(204(327)328)61-69-163(288)289)251-192(315)140(98-263)248-185(308)133(82-105(6)7)241-187(310)137(87-164(290)291)244-190(313)142(100-265)250-199(322)168(110(13)267)255-189(312)135(83-111-38-24-23-25-39-111)245-198(321)167(109(12)266)252-155(275)94-223-172(295)121(56-64-158(278)279)227-153(273)92-221-171(294)117(208)86-114-90-216-102-225-114/h23-25,27-28,38-41,50-53,89-90,102-110,117,119-148,165-168,219,261-268H,15-22,26,29-37,42-49,54-88,91-101,207-208H2,1-14H3,(H2,209,269)(H2,210,270)(H2,211,292)(H,216,225)(H,220,272)(H,221,294)(H,222,296)(H,223,295)(H,224,297)(H,226,298)(H,227,273)(H,228,274)(H,229,271)(H,230,306)(H,231,299)(H,232,302)(H,233,303)(H,234,305)(H,235,316)(H,236,301)(H,237,319)(H,238,320)(H,239,300)(H,240,309)(H,241,310)(H,242,307)(H,243,304)(H,244,313)(H,245,321)(H,246,318)(H,247,314)(H,248,308)(H,249,317)(H,250,322)(H,251,315)(H,252,275)(H,253,293)(H,254,311)(H,255,312)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,327,328)(H4,212,213,217)(H4,214,215,218)/t107-,108-,109+,110+,117-,119-,120-,121-,122-,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?,165-,166-,167-,168-/m0/s1
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InChIKey
CTFQVQYMYMXBAD-JTDPODAYSA-N
Physicochemical Property
logP
-19.19836
Rotatable Bonds
155
Heavy Atom Count
330
Polar Areas
1946.94
Hydrogen Bond Donor Count
64
Hydrogen Bond Acceptor Count
67
Complexity
330

"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: 155532030
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 = 0.0182 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS