General Information of the Compound
| Compound ID |
CP0429325
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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)-3-carboxy-1-oxo-1-(pyridin-4-ylmethylamino)propan-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 |
C178H268N44O52
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| Molecular Weight |
3856.358
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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)NCc1ccncc1
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| InChI |
InChI=1S/C178H268N44O52/c1-23-28-50-109(198-154(251)113(55-57-134(232)233)199-163(260)125(76-137(238)239)211-170(267)129(85-224)215-160(257)118(68-100-43-32-29-33-44-100)207-169(266)128(84-223)196-133(231)83-191-150(247)123(74-135(234)235)195-132(230)82-190-149(246)107(180)72-105-81-186-86-192-105)152(249)205-120(70-102-47-36-31-37-48-102)168(265)221-146(99(22)227)177(274)219-142(93(16)26-4)173(270)212-116(66-89(10)11)159(256)210-127(78-139(242)243)164(261)203-115(65-88(8)9)158(255)202-114(64-87(6)7)157(254)194-95(18)147(244)193-96(19)148(245)197-111(53-42-61-187-178(183)184)153(250)209-126(77-138(240)241)165(262)206-119(69-101-45-34-30-35-46-101)167(264)218-141(92(15)25-3)172(269)213-122(73-131(182)229)162(259)208-121(71-104-80-188-108-51-39-38-49-106(104)108)161(258)204-117(67-90(12)13)166(263)217-140(91(14)24-2)171(268)201-112(54-56-130(181)228)156(253)220-144(97(20)225)175(272)200-110(52-40-41-60-179)155(252)216-143(94(17)27-5)174(271)222-145(98(21)226)176(273)214-124(75-136(236)237)151(248)189-79-103-58-62-185-63-59-103/h29-39,43-49,51,58-59,62-63,80-81,86-99,107,109-129,140-146,188,223-227H,23-28,40-42,50,52-57,60-61,64-79,82-85,179-180H2,1-22H3,(H2,181,228)(H2,182,229)(H,186,192)(H,189,248)(H,190,246)(H,191,247)(H,193,244)(H,194,254)(H,195,230)(H,196,231)(H,197,245)(H,198,251)(H,199,260)(H,200,272)(H,201,268)(H,202,255)(H,203,261)(H,204,258)(H,205,249)(H,206,262)(H,207,266)(H,208,259)(H,209,250)(H,210,256)(H,211,267)(H,212,270)(H,213,269)(H,214,273)(H,215,257)(H,216,252)(H,217,263)(H,218,264)(H,219,274)(H,220,253)(H,221,265)(H,222,271)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,183,184,187)/t91-,92-,93-,94-,95-,96-,97+,98+,99+,107-,109?,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121-,122-,123-,124-,125-,126-,127-,128-,129-,140-,141-,142-,143-,144-,145-,146-/m0/s1
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| InChIKey |
KYDDZYOCUWWDQS-UEFHZNDXSA-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