General Information of the Compound
| Compound ID |
CP0539225
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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-(1-dodecyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]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 |
C169H253N45O49S2
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| Molecular Weight |
3763.283
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| Canonical SMILES |
CCCCCCCCCCCCN1C(=O)CC(SC[C@H](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](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/C169H253N45O49S2/c1-13-14-15-16-17-18-19-20-21-32-62-214-131(228)76-125(167(214)263)265-83-124(163(259)191-105(43-34-61-183-169(179)180)144(240)189-104(42-33-60-182-168(177)178)143(239)187-88(8)140(236)188-107(53-56-127(173)224)146(242)202-118(73-132(229)230)154(250)199-114(66-92-35-24-22-25-36-92)157(253)211-135(87(6)7)164(260)194-108(54-57-128(174)225)147(243)200-116(70-96-77-184-102-40-29-28-39-100(96)102)153(249)196-110(64-85(2)3)149(245)193-109(58-63-264-12)148(244)201-117(72-129(175)226)159(255)212-136(89(9)218)139(176)235)209-156(252)120(75-134(233)234)203-150(246)111(65-86(4)5)195-151(247)112(68-94-44-48-98(221)49-45-94)197-145(241)103(41-30-31-59-170)190-161(257)122(81-216)207-152(248)113(69-95-46-50-99(222)51-47-95)198-155(251)119(74-133(231)232)204-162(258)123(82-217)208-166(262)138(91(11)220)213-158(254)115(67-93-37-26-23-27-38-93)205-165(261)137(90(10)219)210-130(227)79-185-142(238)106(52-55-126(172)223)192-160(256)121(80-215)206-141(237)101(171)71-97-78-181-84-186-97/h22-29,35-40,44-51,77-78,84-91,101,103-125,135-138,184,215-222H,13-21,30-34,41-43,52-76,79-83,170-171H2,1-12H3,(H2,172,223)(H2,173,224)(H2,174,225)(H2,175,226)(H2,176,235)(H,181,186)(H,185,238)(H,187,239)(H,188,236)(H,189,240)(H,190,257)(H,191,259)(H,192,256)(H,193,245)(H,194,260)(H,195,247)(H,196,249)(H,197,241)(H,198,251)(H,199,250)(H,200,243)(H,201,244)(H,202,242)(H,203,246)(H,204,258)(H,205,261)(H,206,237)(H,207,248)(H,208,262)(H,209,252)(H,210,227)(H,211,253)(H,212,255)(H,213,254)(H,229,230)(H,231,232)(H,233,234)(H4,177,178,182)(H4,179,180,183)/t88-,89+,90+,91+,101-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125?,135-,136-,137-,138-/m0/s1
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| InChIKey |
RODUAWHUHFGTEP-XPPHKEBMSA-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