General Information of the Compound
| Compound ID |
CP0567712
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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,3R)-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-amino-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]-3-hydroxy-1-oxobutan-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-thiophen-2-ylpropan-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 |
C171H263N43O53S
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| Molecular Weight |
3801.3
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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](Cc1cccs1)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@@H](C)O)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(N)=O
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| InChI |
InChI=1S/C171H263N43O53S/c1-23-28-47-101(188-146(243)105(52-54-126(225)226)189-155(252)117(70-129(231)232)203-162(259)121(78-216)206-152(249)111(62-93-41-31-29-32-42-93)198-161(258)120(77-215)187-125(224)76-183-143(240)116(69-128(229)230)186-124(223)75-182-142(239)99(173)65-96-74-179-79-184-96)144(241)200-114(66-97-45-40-57-268-97)160(257)213-139(92(22)220)170(267)210-134(86(16)26-4)165(262)204-109(60-82(10)11)151(248)202-119(72-131(235)236)156(253)195-108(59-81(8)9)150(247)194-107(58-80(6)7)149(246)185-88(18)141(238)211-136(89(19)217)167(264)191-103(50-39-56-180-171(177)178)145(242)201-118(71-130(233)234)157(254)197-112(63-94-43-33-30-34-44-94)159(256)209-133(85(15)25-3)164(261)205-115(67-123(175)222)154(251)199-113(64-95-73-181-100-48-36-35-46-98(95)100)153(250)196-110(61-83(12)13)158(255)208-132(84(14)24-2)163(260)192-104(51-53-122(174)221)148(245)212-137(90(20)218)168(265)190-102(49-37-38-55-172)147(244)207-135(87(17)27-5)166(263)214-138(91(21)219)169(266)193-106(140(176)237)68-127(227)228/h29-36,40-46,48,57,73-74,79-92,99,101-121,132-139,181,215-220H,23-28,37-39,47,49-56,58-72,75-78,172-173H2,1-22H3,(H2,174,221)(H2,175,222)(H2,176,237)(H,179,184)(H,182,239)(H,183,240)(H,185,246)(H,186,223)(H,187,224)(H,188,243)(H,189,252)(H,190,265)(H,191,264)(H,192,260)(H,193,266)(H,194,247)(H,195,253)(H,196,250)(H,197,254)(H,198,258)(H,199,251)(H,200,241)(H,201,242)(H,202,248)(H,203,259)(H,204,262)(H,205,261)(H,206,249)(H,207,244)(H,208,255)(H,209,256)(H,210,267)(H,211,238)(H,212,245)(H,213,257)(H,214,263)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,177,178,180)/t84-,85-,86-,87-,88-,89+,90+,91+,92+,99-,101?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115-,116-,117-,118-,119-,120-,121-,132-,133-,134-,135-,136-,137-,138-,139-/m0/s1
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| InChIKey |
DYMOPRWDHCTOFC-ZJUHXXEWSA-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