General Information of the Compound
| Compound ID |
CP0380028
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| Compound Name |
(4S)-5-[[1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[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-oxo-4-phenylbutan-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]-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 |
C157H237N41O47
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| Molecular Weight |
3450.863
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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](CC(N)=O)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)NC(CCc1ccccc1)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/C157H237N41O47/c1-18-22-44-95(178-136(225)99(51-53-119(208)209)180-145(234)110(67-122(214)215)190-151(240)113(74-200)193-141(230)103(59-87-39-28-24-29-40-87)185-150(239)112(73-199)175-118(207)72-170-133(222)108(65-120(210)211)174-117(206)71-169-132(221)92(159)62-90-70-166-75-171-90)134(223)187-107(64-116(162)205)149(238)198-128(85(17)202)156(245)196-126(81(13)21-4)154(243)191-101(57-77(7)8)140(229)189-109(66-121(212)213)144(233)179-97(49-48-86-37-26-23-27-38-86)137(226)182-100(56-76(5)6)139(228)173-82(14)130(219)172-83(15)131(220)177-96(47-36-55-167-157(164)165)135(224)188-111(68-123(216)217)146(235)184-104(60-88-41-30-25-31-42-88)148(237)195-125(80(12)20-3)153(242)192-106(63-115(161)204)143(232)186-105(61-89-69-168-93-45-33-32-43-91(89)93)142(231)183-102(58-78(9)10)147(236)194-124(79(11)19-2)152(241)181-98(50-52-114(160)203)138(227)197-127(84(16)201)155(244)176-94(129(163)218)46-34-35-54-158/h23-33,37-43,45,69-70,75-85,92,94-113,124-128,168,199-202H,18-22,34-36,44,46-68,71-74,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H2,162,205)(H2,163,218)(H,166,171)(H,169,221)(H,170,222)(H,172,219)(H,173,228)(H,174,206)(H,175,207)(H,176,244)(H,177,220)(H,178,225)(H,179,233)(H,180,234)(H,181,241)(H,182,226)(H,183,231)(H,184,235)(H,185,239)(H,186,232)(H,187,223)(H,188,224)(H,189,229)(H,190,240)(H,191,243)(H,192,242)(H,193,230)(H,194,236)(H,195,237)(H,196,245)(H,197,227)(H,198,238)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,164,165,167)/t79-,80-,81-,82-,83-,84+,85+,92-,94-,95?,96-,97?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
GQOWGVPTAZYDIP-UCDKYDEOSA-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