General Information of the Compound
| Compound ID |
CP0444758
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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-(benzylamino)-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 |
C179H269N43O52
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| Molecular Weight |
3855.37
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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)NCc1ccccc1
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| InChI |
InChI=1S/C179H269N43O52/c1-23-28-55-110(198-155(251)114(60-62-135(232)233)199-164(260)126(77-138(238)239)211-171(267)130(86-224)215-161(257)119(69-101-46-33-29-34-47-101)207-170(266)129(85-223)196-134(231)84-191-151(247)124(75-136(234)235)195-133(230)83-190-150(246)108(181)73-106-82-186-87-192-106)153(249)205-121(71-103-50-37-31-38-51-103)169(265)221-147(100(22)227)178(274)219-143(94(16)26-4)174(270)212-117(67-90(10)11)160(256)210-128(79-140(242)243)165(261)203-116(66-89(8)9)159(255)202-115(65-88(6)7)158(254)194-96(18)148(244)193-97(19)149(245)197-112(58-45-64-187-179(184)185)154(250)209-127(78-139(240)241)166(262)206-120(70-102-48-35-30-36-49-102)168(264)218-142(93(15)25-3)173(269)213-123(74-132(183)229)163(259)208-122(72-105-81-188-109-56-42-41-54-107(105)109)162(258)204-118(68-91(12)13)167(263)217-141(92(14)24-2)172(268)201-113(59-61-131(182)228)157(253)220-145(98(20)225)176(272)200-111(57-43-44-63-180)156(252)216-144(95(17)27-5)175(271)222-146(99(21)226)177(273)214-125(76-137(236)237)152(248)189-80-104-52-39-32-40-53-104/h29-42,46-54,56,81-82,87-100,108,110-130,141-147,188,223-227H,23-28,43-45,55,57-80,83-86,180-181H2,1-22H3,(H2,182,228)(H2,183,229)(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)(H4,184,185,187)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,108-,110?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125-,126-,127-,128-,129-,130-,141-,142-,143-,144-,145-,146-,147-/m0/s1
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| InChIKey |
NPCSDYMDULGISH-UYEKURQMSA-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