General Information of the Compound
| Compound ID |
CP0424732
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| Compound Name |
(4S)-5-[[1-[[(2R)-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-[[(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]-1,4-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]-3-(4-hydroxyphenyl)-1-oxopropan-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 |
C156H235N41O48
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| Molecular Weight |
3452.835
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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](Cc1ccc(O)cc1)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(N)=O)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/C156H235N41O48/c1-18-22-39-94(177-135(225)97(48-50-118(208)209)178-143(233)108(64-120(212)213)189-150(240)112(72-199)192-139(229)101(56-84-34-25-23-26-35-84)184-149(239)111(71-198)174-117(207)70-169-132(222)107(63-119(210)211)173-116(206)69-168-131(221)91(158)60-88-68-165-73-170-88)133(223)182-103(58-86-43-45-89(202)46-44-86)148(238)197-127(83(17)201)155(245)195-125(79(13)21-4)153(243)190-99(54-75(7)8)138(228)188-110(66-122(216)217)145(235)186-105(61-114(160)204)141(231)180-98(53-74(5)6)137(227)172-80(14)129(219)171-81(15)130(220)176-95(42-33-52-166-156(163)164)134(224)187-109(65-121(214)215)144(234)183-102(57-85-36-27-24-28-37-85)147(237)194-124(78(12)20-3)152(242)191-106(62-115(161)205)142(232)185-104(59-87-67-167-92-40-30-29-38-90(87)92)140(230)181-100(55-76(9)10)146(236)193-123(77(11)19-2)151(241)179-96(47-49-113(159)203)136(226)196-126(82(16)200)154(244)175-93(128(162)218)41-31-32-51-157/h23-30,34-38,40,43-46,67-68,73-83,91,93-112,123-127,167,198-202H,18-22,31-33,39,41-42,47-66,69-72,157-158H2,1-17H3,(H2,159,203)(H2,160,204)(H2,161,205)(H2,162,218)(H,165,170)(H,168,221)(H,169,222)(H,171,219)(H,172,227)(H,173,206)(H,174,207)(H,175,244)(H,176,220)(H,177,225)(H,178,233)(H,179,241)(H,180,231)(H,181,230)(H,182,223)(H,183,234)(H,184,239)(H,185,232)(H,186,235)(H,187,224)(H,188,228)(H,189,240)(H,190,243)(H,191,242)(H,192,229)(H,193,236)(H,194,237)(H,195,245)(H,196,226)(H,197,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,163,164,166)/t77-,78-,79-,80-,81-,82+,83+,91-,93-,94?,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
VOFSPKPPYWKMIA-YFLLNQOJSA-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