General Information of the Compound
| Compound ID |
CP0549636
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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)-1,6-diamino-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]-1-oxo-3-phenylpropan-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 |
C161H238N40O46
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| Molecular Weight |
3469.909
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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](Cc1ccccc1)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(N)=O
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| InChI |
InChI=1S/C161H238N40O46/c1-18-22-49-100(181-140(227)103(54-56-123(210)211)182-148(235)114(70-125(214)215)193-155(242)118(78-203)196-145(232)108(63-91-42-29-24-30-43-91)189-154(241)117(77-202)178-122(209)76-173-137(224)113(69-124(212)213)177-121(208)75-172-136(223)97(163)67-95-74-169-79-174-95)138(225)186-110(65-93-46-33-26-34-47-93)153(240)201-132(89(17)205)160(247)199-130(85(13)21-4)158(245)194-105(60-81(7)8)143(230)192-116(72-127(218)219)150(237)187-107(62-90-40-27-23-28-41-90)144(231)184-104(59-80(5)6)142(229)176-86(14)134(221)175-87(15)135(222)180-101(52-39-58-170-161(167)168)139(226)191-115(71-126(216)217)149(236)188-109(64-92-44-31-25-32-45-92)152(239)198-129(84(12)20-3)157(244)195-112(68-120(165)207)147(234)190-111(66-94-73-171-98-50-36-35-48-96(94)98)146(233)185-106(61-82(9)10)151(238)197-128(83(11)19-2)156(243)183-102(53-55-119(164)206)141(228)200-131(88(16)204)159(246)179-99(133(166)220)51-37-38-57-162/h23-36,40-48,50,73-74,79-89,97,99-118,128-132,171,202-205H,18-22,37-39,49,51-72,75-78,162-163H2,1-17H3,(H2,164,206)(H2,165,207)(H2,166,220)(H,169,174)(H,172,223)(H,173,224)(H,175,221)(H,176,229)(H,177,208)(H,178,209)(H,179,246)(H,180,222)(H,181,227)(H,182,235)(H,183,243)(H,184,231)(H,185,233)(H,186,225)(H,187,237)(H,188,236)(H,189,241)(H,190,234)(H,191,226)(H,192,230)(H,193,242)(H,194,245)(H,195,244)(H,196,232)(H,197,238)(H,198,239)(H,199,247)(H,200,228)(H,201,240)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,167,168,170)/t83-,84-,85-,86-,87-,88+,89+,97-,99-,100?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
CLZUXKRIMCNAEC-PCMIMULSSA-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