General Information of the Compound
Compound ID
CP0456379
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)-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)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]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]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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Structure
Formula
C203H319N57O64
Molecular Weight
4582.12
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)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/C203H319N57O64/c1-12-14-15-16-17-18-19-20-21-22-23-24-31-61-154(275)228-128(201(323)324)65-70-153(274)217-74-39-36-54-121(230-177(299)126(64-69-151(209)272)236-173(295)119(52-34-37-72-204)233-189(311)141(100-264)250-181(303)130(82-106(5)6)239-183(305)136(89-161(284)285)245-191(313)144(103-267)253-197(319)165(111(11)269)256-187(309)132(84-113-48-29-26-30-49-113)246-196(318)164(110(10)268)254-157(278)95-223-169(291)124(62-67-149(207)270)235-188(310)140(99-263)248-168(290)117(206)86-115-92-216-104-225-115)176(298)243-137(90-162(286)287)185(307)251-142(101-265)190(312)234-123(56-41-76-219-203(214)215)174(296)231-122(55-40-75-218-202(212)213)172(294)227-108(8)167(289)229-125(63-68-150(208)271)178(300)244-135(88-160(282)283)184(306)240-131(83-112-46-27-25-28-47-112)186(308)255-163(107(7)13-2)195(317)237-127(66-71-159(280)281)179(301)241-133(85-114-91-220-118-51-33-32-50-116(114)118)182(304)238-129(81-105(3)4)180(302)232-120(53-35-38-73-205)175(297)242-134(87-152(210)273)170(292)222-93-155(276)221-96-158(279)257-77-42-57-145(257)193(315)252-143(102-266)192(314)249-139(98-262)171(293)224-94-156(277)226-109(9)198(320)259-79-44-59-147(259)200(322)260-80-45-60-148(260)199(321)258-78-43-58-146(258)194(316)247-138(97-261)166(211)288/h25-30,32-33,46-51,91-92,104-111,117,119-148,163-165,220,261-269H,12-24,31,34-45,52-90,93-103,204-206H2,1-11H3,(H2,207,270)(H2,208,271)(H2,209,272)(H2,210,273)(H2,211,288)(H,216,225)(H,217,274)(H,221,276)(H,222,292)(H,223,291)(H,224,293)(H,226,277)(H,227,294)(H,228,275)(H,229,289)(H,230,299)(H,231,296)(H,232,302)(H,233,311)(H,234,312)(H,235,310)(H,236,295)(H,237,317)(H,238,304)(H,239,305)(H,240,306)(H,241,301)(H,242,297)(H,243,298)(H,244,300)(H,245,313)(H,246,318)(H,247,316)(H,248,290)(H,249,314)(H,250,303)(H,251,307)(H,252,315)(H,253,319)(H,254,278)(H,255,308)(H,256,309)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,323,324)(H4,212,213,218)(H4,214,215,219)/t107-,108-,109-,110+,111+,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-,163-,164-,165-/m0/s1
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InChIKey
QSTDEEQYDKLIQV-RNTNRNDHSA-N
Physicochemical Property
logP
-22.30446
Rotatable Bonds
156
Heavy Atom Count
324
Polar Areas
1959.19
Hydrogen Bond Donor Count
66
Hydrogen Bond Acceptor Count
65
Complexity
324

"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: 137642925
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: PT06074, 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 = 0.025 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS