General Information of the Compound
Compound ID
CP0408858
Compound Name
(2S)-5-[[(5S)-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-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]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-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-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]-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-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(heptadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C213H336N54O64
Molecular Weight
4677.345
Canonical SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=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(C)(C)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](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)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]([C@@H](C)CC)C(=O)N[C@@H](C)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)C(O)=O
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InChI
InChI=1S/C213H336N54O64/c1-19-22-23-24-25-26-27-28-29-30-31-32-33-40-68-161(279)235-139(210(329)330)73-80-162(280)236-138(209(327)328)72-79-160(278)224-85-48-45-62-131(238-185(303)134(70-77-158(218)276)241-182(300)130(61-44-47-84-215)240-197(315)150(108-270)255-190(308)141(92-113(6)7)246-193(311)147(99-170(291)292)251-198(316)152(110-272)257-205(323)174(121(16)274)262-196(314)144(95-123-56-38-35-39-57-123)252-204(322)173(120(15)273)259-165(283)104-229-179(297)133(69-76-157(217)275)258-211(331)213(17,18)263-178(296)127(216)97-125-101-223-111-231-125)184(302)250-146(98-169(289)290)192(310)243-136(74-81-167(285)286)187(305)242-135(71-78-159(219)277)186(304)239-132(63-49-86-225-212(221)222)181(299)233-118(13)177(295)237-129(60-43-46-83-214)183(301)245-140(91-112(4)5)189(307)248-143(94-122-54-36-34-37-55-122)195(313)261-172(116(11)21-3)203(321)244-137(75-82-168(287)288)188(306)249-145(96-124-100-226-128-59-42-41-58-126(124)128)191(309)247-142(93-114(8)9)194(312)260-171(115(10)20-2)202(320)234-117(12)176(294)228-102-163(281)227-105-166(284)264-87-50-64-153(264)200(318)256-151(109-271)199(317)254-149(107-269)180(298)230-103-164(282)232-119(14)206(324)266-89-52-66-155(266)208(326)267-90-53-67-156(267)207(325)265-88-51-65-154(265)201(319)253-148(106-268)175(220)293/h34-39,41-42,54-59,100-101,111-121,127,129-156,171-174,226,268-274H,19-33,40,43-53,60-99,102-110,214-216H2,1-18H3,(H2,217,275)(H2,218,276)(H2,219,277)(H2,220,293)(H,223,231)(H,224,278)(H,227,281)(H,228,294)(H,229,297)(H,230,298)(H,232,282)(H,233,299)(H,234,320)(H,235,279)(H,236,280)(H,237,295)(H,238,303)(H,239,304)(H,240,315)(H,241,300)(H,242,305)(H,243,310)(H,244,321)(H,245,301)(H,246,311)(H,247,309)(H,248,307)(H,249,306)(H,250,302)(H,251,316)(H,252,322)(H,253,319)(H,254,317)(H,255,308)(H,256,318)(H,257,323)(H,258,331)(H,259,283)(H,260,312)(H,261,313)(H,262,314)(H,263,296)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,327,328)(H,329,330)(H4,221,222,225)/t115-,116-,117-,118-,119-,120+,121+,127-,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-,154-,155-,156-,171-,172-,173-,174-/m0/s1
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InChIKey
BEYCOQUTDXFKBX-OBDPJMNZSA-N
Physicochemical Property
logP
-15.77583
Rotatable Bonds
159
Heavy Atom Count
331
Polar Areas
1880.14
Hydrogen Bond Donor Count
62
Hydrogen Bond Acceptor Count
63
Complexity
331

"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: 145960401
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: PT02242, Gastric inhibitory polypeptide 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 = 0.0582 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS