General Information of the Compound
| Compound ID |
CP0401934
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| Compound Name |
(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-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]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C186H289N45O58
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| Molecular Weight |
4083.615
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=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](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
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| InChI |
InChI=1S/C186H289N45O58/c1-23-28-52-115(207-162(262)119(57-59-142(243)244)208-171(271)131(82-145(249)250)220-178(278)135(90-233)224-168(268)124(74-107-45-32-29-33-46-107)216-177(277)134(89-232)205-140(241)88-200-159(259)129(80-143(245)246)204-139(240)87-199-157(257)113(188)78-111-86-194-93-201-111)160(260)214-126(76-109-49-36-31-37-50-109)176(276)230-154(106(22)236)185(285)228-150(100(16)26-4)181(281)221-122(72-96(10)11)167(267)219-133(84-147(253)254)172(272)212-121(71-95(8)9)166(266)211-120(70-94(6)7)165(265)203-102(18)155(255)202-103(19)156(256)206-117(55-42-61-197-186(192)193)161(261)218-132(83-146(251)252)173(273)215-125(75-108-47-34-30-35-48-108)175(275)227-149(99(15)25-3)180(280)222-128(79-137(190)238)170(270)217-127(77-110-85-198-114-53-39-38-51-112(110)114)169(269)213-123(73-97(12)13)174(274)226-148(98(14)24-2)179(279)210-118(56-58-136(189)237)164(264)229-152(104(20)234)183(283)209-116(54-40-41-60-187)163(263)225-151(101(17)27-5)182(282)231-153(105(21)235)184(284)223-130(81-144(247)248)158(258)196-63-44-65-287-67-69-288-68-66-286-64-43-62-195-141(242)92-289-91-138(191)239/h29-39,45-51,53,85-86,93-106,113,115-135,148-154,198,232-236H,23-28,40-44,52,54-84,87-92,187-188H2,1-22H3,(H2,189,237)(H2,190,238)(H2,191,239)(H,194,201)(H,195,242)(H,196,258)(H,199,257)(H,200,259)(H,202,255)(H,203,265)(H,204,240)(H,205,241)(H,206,256)(H,207,262)(H,208,271)(H,209,283)(H,210,279)(H,211,266)(H,212,272)(H,213,269)(H,214,260)(H,215,273)(H,216,277)(H,217,270)(H,218,261)(H,219,267)(H,220,278)(H,221,281)(H,222,280)(H,223,284)(H,224,268)(H,225,263)(H,226,274)(H,227,275)(H,228,285)(H,229,264)(H,230,276)(H,231,282)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,192,193,197)/t98-,99-,100-,101-,102-,103-,104+,105+,106+,113-,115?,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,148-,149-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
CFNUHJGBPJBOFW-WCZMIMLLSA-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: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor