General Information of the Compound
| Compound ID |
CP0566430
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(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]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C181H278N54O61S
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| Molecular Weight |
4218.599
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)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(O)=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](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
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| InChI |
InChI=1S/C181H278N54O61S/c1-12-89(6)142(174(291)212-108(48-52-138(254)255)157(274)216-114(67-96-73-196-100-36-20-19-35-98(96)100)161(278)213-110(63-87(2)3)159(276)206-102(38-22-24-55-183)154(271)217-115(69-132(187)247)149(266)198-75-133(248)197-78-136(251)232-58-27-41-126(232)172(289)227-124(84-241)171(288)224-120(80-237)150(267)200-76-134(249)202-91(8)177(294)234-60-29-43-128(234)179(296)235-61-30-44-129(235)178(295)233-59-28-42-127(233)173(290)222-119(79-236)145(188)262)230-165(282)112(65-94-31-15-13-16-32-94)215-163(280)116(70-139(256)257)218-156(273)106(45-49-130(185)245)204-146(263)90(7)203-151(268)103(39-25-56-194-180(189)190)205-153(270)104(40-26-57-195-181(191)192)208-169(286)123(83-240)226-164(281)118(72-141(260)261)219-158(275)109(53-62-297-11)211-155(272)107(46-50-131(186)246)210-152(269)101(37-21-23-54-182)207-168(285)122(82-239)225-160(277)111(64-88(4)5)214-162(279)117(71-140(258)259)220-170(287)125(85-242)228-176(293)144(93(10)244)231-166(283)113(66-95-33-17-14-18-34-95)221-175(292)143(92(9)243)229-135(250)77-199-148(265)105(47-51-137(252)253)209-167(284)121(81-238)223-147(264)99(184)68-97-74-193-86-201-97/h13-20,31-36,73-74,86-93,99,101-129,142-144,196,236-244H,12,21-30,37-72,75-85,182-184H2,1-11H3,(H2,185,245)(H2,186,246)(H2,187,247)(H2,188,262)(H,193,201)(H,197,248)(H,198,266)(H,199,265)(H,200,267)(H,202,249)(H,203,268)(H,204,263)(H,205,270)(H,206,276)(H,207,285)(H,208,286)(H,209,284)(H,210,269)(H,211,272)(H,212,291)(H,213,278)(H,214,279)(H,215,280)(H,216,274)(H,217,271)(H,218,273)(H,219,275)(H,220,287)(H,221,292)(H,222,290)(H,223,264)(H,224,288)(H,225,277)(H,226,281)(H,227,289)(H,228,293)(H,229,250)(H,230,282)(H,231,283)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,189,190,194)(H4,191,192,195)/t89-,90-,91-,92+,93+,99-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,142-,143-,144-/m0/s1
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| InChIKey |
CBDMJDUNXRDMKQ-GKRXLOLXSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor