General Information of the Compound
| Compound ID |
CP0434843
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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-(1H-imidazol-5-yl)-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 |
C153H233N43O47
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| Molecular Weight |
3426.801
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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](Cc1cnc[nH]1)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/C153H233N43O47/c1-18-22-39-91(176-132(223)94(44-46-115(206)207)177-140(231)105(60-117(210)211)188-147(238)109(69-198)191-136(227)98(52-82-34-25-23-26-35-82)182-146(237)108(68-197)173-114(205)67-167-129(220)104(59-116(208)209)172-113(204)66-166-128(219)88(155)55-85-64-162-70-168-85)130(221)184-101(56-86-65-163-71-169-86)145(236)196-124(81(17)200)152(243)194-122(77(13)21-4)150(241)189-96(50-73(7)8)135(226)187-107(62-119(214)215)142(233)185-102(57-111(157)202)138(229)179-95(49-72(5)6)134(225)171-78(14)126(217)170-79(15)127(218)175-92(42-33-48-164-153(160)161)131(222)186-106(61-118(212)213)141(232)181-99(53-83-36-27-24-28-37-83)144(235)193-121(76(12)20-3)149(240)190-103(58-112(158)203)139(230)183-100(54-84-63-165-89-40-30-29-38-87(84)89)137(228)180-97(51-74(9)10)143(234)192-120(75(11)19-2)148(239)178-93(43-45-110(156)201)133(224)195-123(80(16)199)151(242)174-90(125(159)216)41-31-32-47-154/h23-30,34-38,40,63-65,70-81,88,90-109,120-124,165,197-200H,18-22,31-33,39,41-62,66-69,154-155H2,1-17H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,216)(H,162,168)(H,163,169)(H,166,219)(H,167,220)(H,170,217)(H,171,225)(H,172,204)(H,173,205)(H,174,242)(H,175,218)(H,176,223)(H,177,231)(H,178,239)(H,179,229)(H,180,228)(H,181,232)(H,182,237)(H,183,230)(H,184,221)(H,185,233)(H,186,222)(H,187,226)(H,188,238)(H,189,241)(H,190,240)(H,191,227)(H,192,234)(H,193,235)(H,194,243)(H,195,224)(H,196,236)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H4,160,161,164)/t75-,76-,77-,78-,79-,80+,81+,88-,90-,91?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
LLBLCDJVBVHYMQ-LZYMJWHJSA-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