General Information of the Compound
| Compound ID |
CP0401950
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| Compound Name |
(4S)-5-[[1-[[(2S,3S)-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-methyl-1-oxopentan-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 |
C153H237N41O47
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| Molecular Weight |
3402.819
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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]([C@@H](C)CC)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/C153H237N41O47/c1-20-25-42-91(174-131(220)94(47-49-114(204)205)175-140(229)104(62-116(208)209)185-146(235)108(70-196)188-136(225)98(55-83-37-28-26-29-38-83)180-145(234)107(69-195)171-113(203)68-166-129(218)103(61-115(206)207)170-112(202)67-165-128(217)88(155)58-86-66-162-71-167-86)132(221)189-122(78(15)24-5)150(239)194-124(82(19)198)152(241)192-121(77(14)23-4)149(238)186-96(53-73(8)9)135(224)184-106(64-118(212)213)142(231)182-101(59-110(157)200)138(227)177-95(52-72(6)7)134(223)169-79(16)126(215)168-80(17)127(216)173-92(45-36-51-163-153(160)161)130(219)183-105(63-117(210)211)141(230)179-99(56-84-39-30-27-31-40-84)144(233)191-120(76(13)22-3)148(237)187-102(60-111(158)201)139(228)181-100(57-85-65-164-89-43-33-32-41-87(85)89)137(226)178-97(54-74(10)11)143(232)190-119(75(12)21-2)147(236)176-93(46-48-109(156)199)133(222)193-123(81(18)197)151(240)172-90(125(159)214)44-34-35-50-154/h26-33,37-41,43,65-66,71-82,88,90-108,119-124,164,195-198H,20-25,34-36,42,44-64,67-70,154-155H2,1-19H3,(H2,156,199)(H2,157,200)(H2,158,201)(H2,159,214)(H,162,167)(H,165,217)(H,166,218)(H,168,215)(H,169,223)(H,170,202)(H,171,203)(H,172,240)(H,173,216)(H,174,220)(H,175,229)(H,176,236)(H,177,227)(H,178,226)(H,179,230)(H,180,234)(H,181,228)(H,182,231)(H,183,219)(H,184,224)(H,185,235)(H,186,238)(H,187,237)(H,188,225)(H,189,221)(H,190,232)(H,191,233)(H,192,241)(H,193,222)(H,194,239)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,160,161,163)/t75-,76-,77-,78-,79-,80-,81+,82+,88-,90-,91?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
JGYBYURXXDHNTG-DNRQLTHCSA-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