General Information of the Compound
| Compound ID |
CP0401947
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-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-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]-1,4-dioxobutan-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]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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 |
C135H203N37O43S
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| Molecular Weight |
3064.392
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)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@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C135H203N37O43S/c1-17-65(10)106(110(140)191)169-127(208)83(43-64(8)9)157-121(202)86(46-73-55-145-77-34-27-26-33-75(73)77)160-123(204)88(49-97(138)177)167-132(213)107(66(11)18-2)170-128(209)85(45-72-31-24-21-25-32-72)158-125(206)92(53-104(187)188)163-115(196)78(35-28-39-144-135(141)142)153-112(193)69(14)149-111(192)68(13)150-118(199)81(41-62(4)5)156-122(203)87(48-96(137)176)162-126(207)93(54-105(189)190)164-119(200)82(42-63(6)7)166-133(214)108(67(12)19-3)171-134(215)109(70(15)175)172-129(210)89(50-98(139)178)161-117(198)80(38-40-216-16)155-116(197)79(36-37-101(181)182)154-124(205)91(52-103(185)186)165-131(212)95(60-174)168-120(201)84(44-71-29-22-20-23-30-71)159-130(211)94(59-173)152-100(180)58-147-114(195)90(51-102(183)184)151-99(179)57-146-113(194)76(136)47-74-56-143-61-148-74/h20-27,29-34,55-56,61-70,76,78-95,106-109,145,173-175H,17-19,28,35-54,57-60,136H2,1-16H3,(H2,137,176)(H2,138,177)(H2,139,178)(H2,140,191)(H,143,148)(H,146,194)(H,147,195)(H,149,192)(H,150,199)(H,151,179)(H,152,180)(H,153,193)(H,154,205)(H,155,197)(H,156,203)(H,157,202)(H,158,206)(H,159,211)(H,160,204)(H,161,198)(H,162,207)(H,163,196)(H,164,200)(H,165,212)(H,166,214)(H,167,213)(H,168,201)(H,169,208)(H,170,209)(H,171,215)(H,172,210)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H4,141,142,144)/t65-,66-,67-,68-,69-,70+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,106-,107-,108-,109-/m0/s1
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| InChIKey |
SWPUQXXSBVZZRO-WJQKXKDUSA-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