General Information of the Compound
Compound ID
CP0456684
Compound Name
(2S)-5-[[(5S)-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)-6-amino-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]-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]-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]-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-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(heptadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C213H337N55O64
Molecular Weight
4692.36
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](CCCCN)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/C213H337N55O64/c1-17-19-20-21-22-23-24-25-26-27-28-29-30-37-68-162(280)236-140(210(330)331)73-80-163(281)237-139(209(328)329)72-79-161(279)225-86-47-43-62-132(239-186(305)135(70-77-159(219)277)243-183(302)131(61-42-46-85-216)242-198(317)151(109-271)257-192(311)143(94-115(7)8)249-195(314)148(100-171(292)293)253-199(318)153(111-273)259-205(324)174(121(14)275)263-197(316)145(96-123-55-35-32-36-56-123)254-204(323)173(120(13)274)261-166(284)105-230-179(298)134(69-76-158(218)276)260-211(332)213(15,16)264-178(297)127(217)98-125-102-224-112-232-125)185(304)252-147(99-170(290)291)194(313)245-137(74-81-168(286)287)188(307)244-136(71-78-160(220)278)187(306)240-133(63-48-87-226-212(222)223)182(301)235-118(11)177(296)238-130(60-41-45-84-215)184(303)247-142(93-114(5)6)191(310)250-144(95-122-53-33-31-34-54-122)196(315)262-172(116(9)18-2)203(322)246-138(75-82-169(288)289)189(308)251-146(97-124-101-227-128-58-39-38-57-126(124)128)193(312)248-141(92-113(3)4)190(309)241-129(59-40-44-83-214)181(300)234-117(10)176(295)229-103-164(282)228-106-167(285)265-88-49-64-154(265)201(320)258-152(110-272)200(319)256-150(108-270)180(299)231-104-165(283)233-119(12)206(325)267-90-51-66-156(267)208(327)268-91-52-67-157(268)207(326)266-89-50-65-155(266)202(321)255-149(107-269)175(221)294/h31-36,38-39,53-58,101-102,112-121,127,129-157,172-174,227,269-275H,17-30,37,40-52,59-100,103-111,214-217H2,1-16H3,(H2,218,276)(H2,219,277)(H2,220,278)(H2,221,294)(H,224,232)(H,225,279)(H,228,282)(H,229,295)(H,230,298)(H,231,299)(H,233,283)(H,234,300)(H,235,301)(H,236,280)(H,237,281)(H,238,296)(H,239,305)(H,240,306)(H,241,309)(H,242,317)(H,243,302)(H,244,307)(H,245,313)(H,246,322)(H,247,303)(H,248,312)(H,249,314)(H,250,310)(H,251,308)(H,252,304)(H,253,318)(H,254,323)(H,255,321)(H,256,319)(H,257,311)(H,258,320)(H,259,324)(H,260,332)(H,261,284)(H,262,315)(H,263,316)(H,264,297)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,328,329)(H,330,331)(H4,222,223,226)/t116-,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-,157-,172-,173-,174-/m0/s1
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InChIKey
FRCOQHMQIMYAGG-FWTLDDLOSA-N
Physicochemical Property
logP
-16.69293
Rotatable Bonds
161
Heavy Atom Count
332
Polar Areas
1906.16
Hydrogen Bond Donor Count
63
Hydrogen Bond Acceptor Count
64
Complexity
332

"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: 145962270
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 = 0.224 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS