General Information of the Compound
| Compound ID |
CP0411866
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1-dodecyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C166H246N42O50S2
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| Molecular Weight |
3694.172
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| Canonical SMILES |
CCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C166H246N42O50S2/c1-13-14-15-16-17-18-19-20-21-32-59-208-129(223)73-123(165(208)258)260-81-122(161(254)184-102(41-33-58-177-166(174)175)141(234)181-86(8)138(231)182-104(51-54-125(170)219)143(236)195-115(70-130(224)225)151(244)192-111(63-90-34-24-22-25-35-90)154(247)205-133(85(6)7)162(255)187-105(52-55-126(171)220)144(237)193-113(67-94-74-178-100-39-29-28-38-98(94)100)150(243)189-107(61-83(2)3)146(239)186-106(56-60-259-12)145(238)194-114(69-127(172)221)156(249)206-134(87(9)213)137(173)230)203-160(253)120(79-211)201-153(246)117(72-132(228)229)196-147(240)108(62-84(4)5)188-148(241)109(65-92-42-46-96(216)47-43-92)190-142(235)101(40-30-31-57-167)183-158(251)119(78-210)200-149(242)110(66-93-44-48-97(217)49-45-93)191-152(245)116(71-131(226)227)197-159(252)121(80-212)202-164(257)136(89(11)215)207-155(248)112(64-91-36-26-23-27-37-91)198-163(256)135(88(10)214)204-128(222)76-179-140(233)103(50-53-124(169)218)185-157(250)118(77-209)199-139(232)99(168)68-95-75-176-82-180-95/h22-29,34-39,42-49,74-75,82-89,99,101-123,133-136,178,209-217H,13-21,30-33,40-41,50-73,76-81,167-168H2,1-12H3,(H2,169,218)(H2,170,219)(H2,171,220)(H2,172,221)(H2,173,230)(H,176,180)(H,179,233)(H,181,234)(H,182,231)(H,183,251)(H,184,254)(H,185,250)(H,186,239)(H,187,255)(H,188,241)(H,189,243)(H,190,235)(H,191,245)(H,192,244)(H,193,237)(H,194,238)(H,195,236)(H,196,240)(H,197,252)(H,198,256)(H,199,232)(H,200,242)(H,201,246)(H,202,257)(H,203,253)(H,204,222)(H,205,247)(H,206,249)(H,207,248)(H,224,225)(H,226,227)(H,228,229)(H4,174,175,177)/t86-,87+,88+,89+,99-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123?,133-,134-,135-,136-/m0/s1
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| InChIKey |
GMPFXVMRMPYYLP-NFXHVRBSSA-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: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor