General Information of the Compound
Compound ID
CP0571704
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)-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-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
C202H307N51O67S2
Molecular Weight
4586.102
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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(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
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InChI
InChI=1S/C202H307N51O67S2/c1-16-105(10)163(194(312)230-124(59-66-159(278)279)178(296)235-132(82-112-87-212-116-46-32-31-45-114(112)116)183(301)232-127(77-101(2)3)180(298)223-117(47-33-34-69-203)173(291)236-133(84-147(206)262)170(288)215-89-149(264)213-93-154(269)249-72-37-49-141(249)191(309)242-138(97-257)188(306)240-136(95-255)171(289)217-90-150(265)219-107(12)197(315)251-74-39-51-143(251)199(317)252-75-40-52-144(252)198(316)250-73-38-50-142(250)192(310)239-135(94-254)166(207)284)247-185(303)130(80-110-41-26-24-27-42-110)234-181(299)128(78-102(4)5)231-174(292)118(48-36-70-211-202(208)209)229-193(311)162(104(8)9)246-167(285)106(11)220-172(290)121(56-63-156(272)273)224-176(294)122(57-64-157(274)275)225-177(295)123(58-65-158(276)277)226-179(297)125(68-76-321-15)228-175(293)120(54-61-146(205)261)227-190(308)140(99-322-145-86-153(268)253(200(145)318)71-35-23-21-19-17-18-20-22-30-53-148(263)222-126(201(319)320)60-67-160(280)281)244-189(307)137(96-256)241-182(300)129(79-103(6)7)233-184(302)134(85-161(282)283)237-187(305)139(98-258)243-196(314)165(109(14)260)248-186(304)131(81-111-43-28-25-29-44-111)238-195(313)164(108(13)259)245-152(267)92-216-169(287)119(55-62-155(270)271)221-151(266)91-214-168(286)115(204)83-113-88-210-100-218-113/h24-29,31-32,41-46,87-88,100-109,115,117-145,162-165,212,254-260H,16-23,30,33-40,47-86,89-99,203-204H2,1-15H3,(H2,205,261)(H2,206,262)(H2,207,284)(H,210,218)(H,213,264)(H,214,286)(H,215,288)(H,216,287)(H,217,289)(H,219,265)(H,220,290)(H,221,266)(H,222,263)(H,223,298)(H,224,294)(H,225,295)(H,226,297)(H,227,308)(H,228,293)(H,229,311)(H,230,312)(H,231,292)(H,232,301)(H,233,302)(H,234,299)(H,235,296)(H,236,291)(H,237,305)(H,238,313)(H,239,310)(H,240,306)(H,241,300)(H,242,309)(H,243,314)(H,244,307)(H,245,267)(H,246,285)(H,247,303)(H,248,304)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,319,320)(H4,208,209,211)/t105-,106-,107-,108+,109+,115-,117-,118-,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?,162-,163-,164-,165-/m0/s1
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InChIKey
VQYRTIUURJPXMM-BRAAHVOQSA-N
Physicochemical Property
logP
-18.53743
Rotatable Bonds
150
Heavy Atom Count
322
Polar Areas
1864.81
Hydrogen Bond Donor Count
60
Hydrogen Bond Acceptor Count
65
Complexity
322

"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: 155567378
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 = 0.021 nM
 Bioactivity Info 
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