General Information of the Compound
Compound ID
CP0543623
Compound Name
(2S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-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]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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Structure
Formula
C207H319N57O65
Molecular Weight
4646.163
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)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)C(O)=O
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InChI
InChI=1S/C207H319N57O65/c1-12-14-15-16-17-18-19-20-21-22-23-24-28-56-157(280)232-131(205(328)329)67-71-156(279)221-75-36-33-49-125(236-184(307)133(84-114-57-61-118(273)62-58-114)242-178(301)124(48-32-35-74-209)237-194(317)147(104-270)256-198(321)166(107(5)6)258-191(314)141(92-165(291)292)248-186(309)138(89-155(214)278)250-201(324)169(112(11)272)260-190(313)135(85-115-59-63-119(274)64-60-115)249-200(323)168(111(10)271)257-160(283)97-227-173(296)128(65-69-152(211)275)239-192(315)144(101-267)252-172(295)121(210)87-117-94-220-105-229-117)180(303)246-140(91-164(289)290)188(311)254-145(102-268)193(316)238-127(51-38-77-223-207(218)219)177(300)234-126(50-37-76-222-206(216)217)176(299)231-109(8)171(294)233-129(66-70-153(212)276)181(304)247-139(90-163(287)288)187(310)243-134(83-113-43-26-25-27-44-113)189(312)259-167(108(7)13-2)199(322)240-130(68-72-162(285)286)182(305)244-136(86-116-93-224-122-46-30-29-45-120(116)122)185(308)241-132(82-106(3)4)183(306)235-123(47-31-34-73-208)179(302)245-137(88-154(213)277)174(297)226-95-158(281)225-98-161(284)261-78-39-52-148(261)196(319)255-146(103-269)195(318)253-143(100-266)175(298)228-96-159(282)230-110(9)202(325)263-80-41-54-150(263)204(327)264-81-42-55-151(264)203(326)262-79-40-53-149(262)197(320)251-142(99-265)170(215)293/h25-27,29-30,43-46,57-64,93-94,105-112,121,123-151,166-169,224,265-274H,12-24,28,31-42,47-56,65-92,95-104,208-210H2,1-11H3,(H2,211,275)(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,293)(H,220,229)(H,221,279)(H,225,281)(H,226,297)(H,227,296)(H,228,298)(H,230,282)(H,231,299)(H,232,280)(H,233,294)(H,234,300)(H,235,306)(H,236,307)(H,237,317)(H,238,316)(H,239,315)(H,240,322)(H,241,308)(H,242,301)(H,243,310)(H,244,305)(H,245,302)(H,246,303)(H,247,304)(H,248,309)(H,249,323)(H,250,324)(H,251,320)(H,252,295)(H,253,318)(H,254,311)(H,255,319)(H,256,321)(H,257,283)(H,258,314)(H,259,312)(H,260,313)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,328,329)(H4,216,217,222)(H4,218,219,223)/t108-,109-,110-,111+,112+,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-,166-,167-,168-,169-/m0/s1
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InChIKey
UWEJYARXEQDRHW-BHABUTBNSA-N
Physicochemical Property
logP
-21.42306
Rotatable Bonds
155
Heavy Atom Count
329
Polar Areas
1979.42
Hydrogen Bond Donor Count
67
Hydrogen Bond Acceptor Count
66
Complexity
329

"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: 168298565
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: PT01473, Glucagon 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 = 0.098 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
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 = 0.031 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS