General Information of the Compound
| Compound ID |
CP0409568
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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)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,5S,8S)-2-(1H-imidazol-5-ylmethyl)-5-methyl-3,6,11-trioxo-1,4,7-triazacycloundecane-8-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]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 |
C151H227N41O45
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| Molecular Weight |
3336.719
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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)CNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)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/C151H227N41O45/c1-17-77(10)121(148(235)169-81(14)127(214)178-104(60-87-63-160-91-36-25-24-35-90(87)91)138(225)180-100(56-74(4)5)139(226)189-119(75(6)7)146(233)177-93(37-26-28-52-152)129(216)162-66-113(202)170-92(39-30-54-159-151(156)157)128(215)161-65-111(155)200)191-140(227)102(57-84-31-20-18-21-32-84)181-134(221)98(47-51-117(207)208)176-133(220)94(38-27-29-53-153)173-125(212)79(12)166-124(211)78(11)167-132(219)97(44-48-110(154)199)171-114(203)67-163-131(218)96(46-50-116(205)206)175-136(223)99(55-73(2)3)179-137(224)101(59-86-40-42-89(198)43-41-86)182-143(230)107(69-193)185-145(232)109(71-195)186-147(234)120(76(8)9)190-142(229)106(62-118(209)210)183-144(231)108(70-194)187-150(237)123(83(16)197)192-141(228)103(58-85-33-22-19-23-34-85)184-149(236)122(82(15)196)188-115(204)68-164-130(217)95-45-49-112(201)172-105(61-88-64-158-72-165-88)135(222)168-80(13)126(213)174-95/h18-25,31-36,40-43,63-64,72-83,92-109,119-123,160,193-198H,17,26-30,37-39,44-62,65-71,152-153H2,1-16H3,(H2,154,199)(H2,155,200)(H,158,165)(H,161,215)(H,162,216)(H,163,218)(H,164,217)(H,166,211)(H,167,219)(H,168,222)(H,169,235)(H,170,202)(H,171,203)(H,172,201)(H,173,212)(H,174,213)(H,175,223)(H,176,220)(H,177,233)(H,178,214)(H,179,224)(H,180,225)(H,181,221)(H,182,230)(H,183,231)(H,184,236)(H,185,232)(H,186,234)(H,187,237)(H,188,204)(H,189,226)(H,190,229)(H,191,227)(H,192,228)(H,205,206)(H,207,208)(H,209,210)(H4,156,157,159)/t77-,78-,79-,80-,81-,82+,83+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
DJFSCGLKTIVYJS-YFYNTMKYSA-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