General Information of the Compound
Compound ID
CP0408860
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-[[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]-2-methyl-1-oxopropan-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-(nonadecanoylamino)-5-oxopentanoic acid
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Structure
Formula
C208H329N53O61
Molecular Weight
4548.23
Canonical SMILES
CCCCCCCCCCCCCCCCCCC(=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)NC(C)(C)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
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InChI
InChI=1S/C208H329N53O61/c1-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-41-69-158(273)230-136(203(319)320)73-79-157(272)219-84-49-46-63-129(232-180(296)132(71-77-155(213)270)235-177(293)128(62-45-48-83-210)234-191(307)147(107-264)249-185(301)138(91-112(5)6)240-188(304)144(98-166(284)285)245-192(308)149(109-266)251-199(315)169(119(14)268)255-190(306)141(94-121-57-39-36-40-58-121)246-198(314)168(118(13)267)253-161(276)103-224-174(290)131(70-76-154(212)269)252-205(322)208(17,18)256-173(289)125(211)96-123-100-218-110-226-123)179(295)244-143(97-165(282)283)187(303)237-134(74-80-163(278)279)182(298)236-133(72-78-156(214)271)181(297)233-130(64-50-85-220-206(216)217)176(292)228-116(11)172(288)231-127(61-44-47-82-209)178(294)239-137(90-111(3)4)184(300)242-140(93-120-55-37-35-38-56-120)189(305)254-167(114(9)20-2)197(313)238-135(75-81-164(280)281)183(299)243-142(95-122-99-221-126-60-43-42-59-124(122)126)186(302)241-139(92-113(7)8)194(310)257-207(15,16)204(321)229-115(10)171(287)223-101-159(274)222-104-162(277)258-86-51-65-150(258)195(311)250-148(108-265)193(309)248-146(106-263)175(291)225-102-160(275)227-117(12)200(316)260-88-53-67-152(260)202(318)261-89-54-68-153(261)201(317)259-87-52-66-151(259)196(312)247-145(105-262)170(215)286/h35-40,42-43,55-60,99-100,110-119,125,127-153,167-169,221,262-268H,19-34,41,44-54,61-98,101-109,209-211H2,1-18H3,(H2,212,269)(H2,213,270)(H2,214,271)(H2,215,286)(H,218,226)(H,219,272)(H,222,274)(H,223,287)(H,224,290)(H,225,291)(H,227,275)(H,228,292)(H,229,321)(H,230,273)(H,231,288)(H,232,296)(H,233,297)(H,234,307)(H,235,293)(H,236,298)(H,237,303)(H,238,313)(H,239,294)(H,240,304)(H,241,302)(H,242,300)(H,243,299)(H,244,295)(H,245,308)(H,246,314)(H,247,312)(H,248,309)(H,249,301)(H,250,311)(H,251,315)(H,252,322)(H,253,276)(H,254,305)(H,255,306)(H,256,289)(H,257,310)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,319,320)(H4,216,217,220)/t114-,115-,116-,117-,118+,119+,125-,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-,152-,153-,167-,168-,169-/m0/s1
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InChIKey
KDBAXXWFLXVKDN-QJCCIUNLSA-N
Physicochemical Property
logP
-14.98133
Rotatable Bonds
154
Heavy Atom Count
322
Polar Areas
1813.74
Hydrogen Bond Donor Count
60
Hydrogen Bond Acceptor Count
61
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: 145962872
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 = 0.102 nM
 Bioactivity Info 
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