General Information of the Compound
Compound ID
CP0742617
Compound Name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(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]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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-[[(2S,3S)-2-[[(2S)-2-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-24-(4-aminobutyl)-33,36,39-tris(2-carboxyethyl)-10-[6-(hexadecanoylamino)hexylcarbamoyl]-27,30-dimethyl-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-21-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
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Structure
Formula
C231H351N53O70S2
Molecular Weight
5054.784
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](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](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
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InChI
InChI=1S/C231H351N53O70S2/c1-18-21-22-23-24-25-26-27-28-29-30-31-37-66-171(294)239-92-47-32-33-48-94-241-196(320)142-60-43-49-93-240-172(295)87-99-283-177(300)109-168(228(283)352)355-119-162(270-206(330)153(103-133-67-71-137(291)72-68-133)260-204(328)150(80-86-184(312)313)258-222(346)191(131(15)290)277-218(342)186(123(6)7)273-212(336)158(108-185(314)315)263-208(332)157(107-170(236)293)265-223(347)190(130(14)289)276-211(335)155(104-134-69-73-138(292)74-70-134)264-221(345)189(129(13)288)272-176(299)115-244-198(322)145(75-81-179(302)303)271-230(354)231(16,17)278-195(319)140(235)106-136-112-238-121-246-136)214(338)255-148(78-84-182(308)309)203(327)254-147(77-83-181(306)307)202(326)253-146(76-82-180(304)305)200(324)249-126(10)193(317)248-127(11)194(318)252-144(59-41-45-90-233)201(325)269-163(120-356-169-110-178(301)284(229(169)353)100-88-173(296)250-142)215(339)261-154(102-132-54-35-34-36-55-132)210(334)275-188(125(9)20-3)220(344)257-149(79-85-183(310)311)205(329)262-156(105-135-111-242-141-57-39-38-56-139(135)141)207(331)259-152(101-122(4)5)209(333)274-187(124(8)19-2)219(343)256-143(58-40-44-89-232)197(321)243-114-175(298)251-151(61-42-46-91-234)225(349)279-95-50-62-164(279)217(341)268-161(118-287)213(337)267-160(117-286)199(323)245-113-174(297)247-128(12)224(348)281-97-52-64-166(281)227(351)282-98-53-65-167(282)226(350)280-96-51-63-165(280)216(340)266-159(116-285)192(237)316/h34-36,38-39,54-57,67-74,111-112,121-131,140,142-169,186-191,242,285-292H,18-33,37,40-53,58-66,75-110,113-120,232-235H2,1-17H3,(H2,236,293)(H2,237,316)(H,238,246)(H,239,294)(H,240,295)(H,241,320)(H,243,321)(H,244,322)(H,245,323)(H,247,297)(H,248,317)(H,249,324)(H,250,296)(H,251,298)(H,252,318)(H,253,326)(H,254,327)(H,255,338)(H,256,343)(H,257,344)(H,258,346)(H,259,331)(H,260,328)(H,261,339)(H,262,329)(H,263,332)(H,264,345)(H,265,347)(H,266,340)(H,267,337)(H,268,341)(H,269,325)(H,270,330)(H,271,354)(H,272,299)(H,273,336)(H,274,333)(H,275,334)(H,276,335)(H,277,342)(H,278,319)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)/t124-,125-,126-,127-,128-,129+,130+,131+,140-,142?,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168?,169?,186-,187-,188-,189-,190-,191-/m0/s1
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InChIKey
WDPGHHYVEDWQTR-UIBOBZCFSA-N
Physicochemical Property
logP
-13.1607
Rotatable Bonds
138
Heavy Atom Count
356
Polar Areas
1919.47
Hydrogen Bond Donor Count
61
Hydrogen Bond Acceptor Count
70
Complexity
356

"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: 162668839
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: 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)  2
1
EC50 = 0.041 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 0.91 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS