General Information of the Compound
| Compound ID |
CP0401945
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-4-amino-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]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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 |
C150H230N42O48S
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| Molecular Weight |
3421.803
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)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@@H](C)O)[C@@H](C)CC)[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/C150H230N42O48S/c1-18-72(10)117(145(236)174-88(40-42-106(153)197)130(221)191-120(77(15)195)148(239)170-86(122(157)213)38-29-30-45-151)188-140(231)93(50-71(8)9)176-134(225)96(53-81-62-162-85-37-28-27-36-83(81)85)179-136(227)98(56-108(155)199)186-146(237)118(73(11)19-2)189-141(232)95(52-80-34-25-22-26-35-80)177-138(229)102(60-115(209)210)182-127(218)87(39-31-46-161-150(158)159)171-124(215)76(14)166-123(214)75(13)167-131(222)91(48-69(4)5)175-135(226)97(55-107(154)198)181-139(230)103(61-116(211)212)183-132(223)92(49-70(6)7)185-147(238)119(74(12)20-3)190-149(240)121(78(16)196)192-142(233)99(57-109(156)200)180-129(220)90(44-47-241-17)173-128(219)89(41-43-112(203)204)172-137(228)101(59-114(207)208)184-144(235)105(67-194)187-133(224)94(51-79-32-23-21-24-33-79)178-143(234)104(66-193)169-111(202)65-164-126(217)100(58-113(205)206)168-110(201)64-163-125(216)84(152)54-82-63-160-68-165-82/h21-28,32-37,62-63,68-78,84,86-105,117-121,162,193-196H,18-20,29-31,38-61,64-67,151-152H2,1-17H3,(H2,153,197)(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,213)(H,160,165)(H,163,216)(H,164,217)(H,166,214)(H,167,222)(H,168,201)(H,169,202)(H,170,239)(H,171,215)(H,172,228)(H,173,219)(H,174,236)(H,175,226)(H,176,225)(H,177,229)(H,178,234)(H,179,227)(H,180,220)(H,181,230)(H,182,218)(H,183,223)(H,184,235)(H,185,238)(H,186,237)(H,187,224)(H,188,231)(H,189,232)(H,190,240)(H,191,221)(H,192,233)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,158,159,161)/t72-,73-,74-,75-,76-,77+,78+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
XCJCHTPBOGYAIB-ATDRQTAJSA-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