General Information of the Compound
| Compound ID |
CP0409569
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,5S,8S,11S)-8-(2-carboxyethyl)-2-(1H-imidazol-5-ylmethyl)-5-methyl-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-11-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C154H231N41O47
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| Molecular Weight |
3408.782
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C154H231N41O47/c1-17-78(10)123(151(240)171-82(14)129(218)181-106(62-88-65-163-92-36-25-24-35-91(88)92)141(230)183-102(58-75(4)5)142(231)191-121(76(6)7)149(238)180-94(37-26-28-54-155)131(220)165-68-115(205)172-93(39-30-56-162-154(159)160)130(219)164-67-113(158)203)193-143(232)104(59-85-31-20-18-21-32-85)184-136(225)100(48-53-119(211)212)179-134(223)95(38-27-29-55-156)175-127(216)80(12)168-126(215)79(11)169-133(222)97(44-49-112(157)202)173-116(206)69-166-132(221)96(46-51-117(207)208)177-139(228)101(57-74(2)3)182-140(229)103(61-87-40-42-90(201)43-41-87)185-146(235)109(70-196)188-148(237)111(72-198)189-150(239)122(77(8)9)192-145(234)108(64-120(213)214)186-147(236)110(71-197)190-153(242)125(84(16)200)195-144(233)105(60-86-33-22-19-23-34-86)187-152(241)124(83(15)199)194-137(226)98-45-50-114(204)174-107(63-89-66-161-73-167-89)138(227)170-81(13)128(217)176-99(135(224)178-98)47-52-118(209)210/h18-25,31-36,40-43,65-66,73-84,93-111,121-125,163,196-201H,17,26-30,37-39,44-64,67-72,155-156H2,1-16H3,(H2,157,202)(H2,158,203)(H,161,167)(H,164,219)(H,165,220)(H,166,221)(H,168,215)(H,169,222)(H,170,227)(H,171,240)(H,172,205)(H,173,206)(H,174,204)(H,175,216)(H,176,217)(H,177,228)(H,178,224)(H,179,223)(H,180,238)(H,181,218)(H,182,229)(H,183,230)(H,184,225)(H,185,235)(H,186,236)(H,187,241)(H,188,237)(H,189,239)(H,190,242)(H,191,231)(H,192,234)(H,193,232)(H,194,226)(H,195,233)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,159,160,162)/t78-,79-,80-,81-,82-,83+,84+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
TVRBRBJQEUDQSH-PEDUJISESA-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