General Information of the Compound
| Compound ID |
CP0549392
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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]-1-oxo-3-thiophen-3-ylpropan-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 |
C154H233N41O47S
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| Molecular Weight |
3442.865
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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](Cc1ccsc1)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/C154H233N41O47S/c1-18-22-39-92(175-133(222)95(44-46-116(205)206)176-141(230)106(62-118(209)210)187-148(237)110(70-197)190-137(226)99(54-83-34-25-23-26-35-83)182-147(236)109(69-196)172-115(204)68-167-130(219)105(61-117(207)208)171-114(203)67-166-129(218)89(156)58-87-66-163-72-168-87)131(220)180-101(56-85-47-50-243-71-85)146(235)195-125(82(17)199)153(242)193-123(78(13)21-4)151(240)188-97(52-74(7)8)136(225)186-108(64-120(213)214)143(232)184-103(59-112(158)201)139(228)178-96(51-73(5)6)135(224)170-79(14)127(216)169-80(15)128(217)174-93(42-33-49-164-154(161)162)132(221)185-107(63-119(211)212)142(231)181-100(55-84-36-27-24-28-37-84)145(234)192-122(77(12)20-3)150(239)189-104(60-113(159)202)140(229)183-102(57-86-65-165-90-40-30-29-38-88(86)90)138(227)179-98(53-75(9)10)144(233)191-121(76(11)19-2)149(238)177-94(43-45-111(157)200)134(223)194-124(81(16)198)152(241)173-91(126(160)215)41-31-32-48-155/h23-30,34-38,40,47,50,65-66,71-82,89,91-110,121-125,165,196-199H,18-22,31-33,39,41-46,48-49,51-64,67-70,155-156H2,1-17H3,(H2,157,200)(H2,158,201)(H2,159,202)(H2,160,215)(H,163,168)(H,166,218)(H,167,219)(H,169,216)(H,170,224)(H,171,203)(H,172,204)(H,173,241)(H,174,217)(H,175,222)(H,176,230)(H,177,238)(H,178,228)(H,179,227)(H,180,220)(H,181,231)(H,182,236)(H,183,229)(H,184,232)(H,185,221)(H,186,225)(H,187,237)(H,188,240)(H,189,239)(H,190,226)(H,191,233)(H,192,234)(H,193,242)(H,194,223)(H,195,235)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,161,162,164)/t76-,77-,78-,79-,80-,81+,82+,89-,91-,92?,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
UTLPLFVTWWPHBR-FNURACFWSA-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