General Information of the Compound
| Compound ID |
CP0390833
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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-(2-chlorophenyl)-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 |
C156H234ClN41O47
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| Molecular Weight |
3471.281
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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](Cc1ccccc1Cl)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/C156H234ClN41O47/c1-18-22-43-94(178-135(225)97(48-50-118(208)209)179-143(233)108(64-120(212)213)190-150(240)112(72-200)193-139(229)101(56-84-36-25-23-26-37-84)184-149(239)111(71-199)175-117(207)70-170-132(222)107(63-119(210)211)174-116(206)69-169-131(221)91(159)60-88-68-166-73-171-88)133(223)185-103(58-86-40-29-31-42-90(86)157)148(238)198-127(83(17)202)155(245)196-125(79(13)21-4)153(243)191-99(54-75(7)8)138(228)189-110(66-122(216)217)145(235)187-105(61-114(161)204)141(231)181-98(53-74(5)6)137(227)173-80(14)129(219)172-81(15)130(220)177-95(46-35-52-167-156(164)165)134(224)188-109(65-121(214)215)144(234)183-102(57-85-38-27-24-28-39-85)147(237)195-124(78(12)20-3)152(242)192-106(62-115(162)205)142(232)186-104(59-87-67-168-92-44-32-30-41-89(87)92)140(230)182-100(55-76(9)10)146(236)194-123(77(11)19-2)151(241)180-96(47-49-113(160)203)136(226)197-126(82(16)201)154(244)176-93(128(163)218)45-33-34-51-158/h23-32,36-42,44,67-68,73-83,91,93-112,123-127,168,199-202H,18-22,33-35,43,45-66,69-72,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H2,162,205)(H2,163,218)(H,166,171)(H,169,221)(H,170,222)(H,172,219)(H,173,227)(H,174,206)(H,175,207)(H,176,244)(H,177,220)(H,178,225)(H,179,233)(H,180,241)(H,181,231)(H,182,230)(H,183,234)(H,184,239)(H,185,223)(H,186,232)(H,187,235)(H,188,224)(H,189,228)(H,190,240)(H,191,243)(H,192,242)(H,193,229)(H,194,236)(H,195,237)(H,196,245)(H,197,226)(H,198,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,164,165,167)/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 |
LQHJLOURXHCSRK-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