General Information of the Compound
| Compound ID |
CP0414776
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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-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-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 |
C183H284N44O57
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| Molecular Weight |
4012.536
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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)NCCOCCOCCOCCOCCC(N)=O
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| InChI |
InChI=1S/C183H284N44O57/c1-23-28-50-113(203-159(257)117(55-57-139(238)239)204-168(266)129(82-142(244)245)216-175(273)133(90-229)220-165(263)122(74-105-43-32-29-33-44-105)212-174(272)132(89-228)201-138(237)88-196-156(254)127(80-140(240)241)200-137(236)87-195-154(252)111(185)78-109-86-191-91-197-109)157(255)210-124(76-107-47-36-31-37-48-107)173(271)226-151(104(22)232)182(280)224-147(98(16)26-4)178(276)217-120(72-94(10)11)164(262)215-131(84-144(248)249)169(267)208-119(71-93(8)9)163(261)207-118(70-92(6)7)162(260)199-100(18)152(250)198-101(19)153(251)202-115(53-42-60-193-183(189)190)158(256)214-130(83-143(246)247)170(268)211-123(75-106-45-34-30-35-46-106)172(270)223-146(97(15)25-3)177(275)218-126(79-136(188)235)167(265)213-125(77-108-85-194-112-51-39-38-49-110(108)112)166(264)209-121(73-95(12)13)171(269)222-145(96(14)24-2)176(274)206-116(54-56-134(186)233)161(259)225-149(102(20)230)180(278)205-114(52-40-41-59-184)160(258)221-148(99(17)27-5)179(277)227-150(103(21)231)181(279)219-128(81-141(242)243)155(253)192-61-63-282-65-67-284-69-68-283-66-64-281-62-58-135(187)234/h29-39,43-49,51,85-86,91-104,111,113-133,145-151,194,228-232H,23-28,40-42,50,52-84,87-90,184-185H2,1-22H3,(H2,186,233)(H2,187,234)(H2,188,235)(H,191,197)(H,192,253)(H,195,252)(H,196,254)(H,198,250)(H,199,260)(H,200,236)(H,201,237)(H,202,251)(H,203,257)(H,204,266)(H,205,278)(H,206,274)(H,207,261)(H,208,267)(H,209,264)(H,210,255)(H,211,268)(H,212,272)(H,213,265)(H,214,256)(H,215,262)(H,216,273)(H,217,276)(H,218,275)(H,219,279)(H,220,263)(H,221,258)(H,222,269)(H,223,270)(H,224,280)(H,225,259)(H,226,271)(H,227,277)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,193)/t96-,97-,98-,99-,100-,101-,102+,103+,104+,111-,113?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,145-,146-,147-,148-,149-,150-,151-/m0/s1
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| InChIKey |
KDJFDVSZWPZDKI-XAWMUJELSA-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