General Information of the Compound
| Compound ID |
CP0539222
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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-hexadecyl-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 |
C173H261N45O49S2
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| Molecular Weight |
3819.391
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1C(=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/C173H261N45O49S2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-36-66-218-135(232)80-129(171(218)267)269-87-128(167(263)195-109(47-38-65-187-173(183)184)148(244)193-108(46-37-64-186-172(181)182)147(243)191-92(8)144(240)192-111(57-60-131(177)228)150(246)206-122(77-136(233)234)158(254)203-118(70-96-39-28-26-29-40-96)161(257)215-139(91(6)7)168(264)198-112(58-61-132(178)229)151(247)204-120(74-100-81-188-106-44-33-32-43-104(100)106)157(253)200-114(68-89(2)3)153(249)197-113(62-67-268-12)152(248)205-121(76-133(179)230)163(259)216-140(93(9)222)143(180)239)213-160(256)124(79-138(237)238)207-154(250)115(69-90(4)5)199-155(251)116(72-98-48-52-102(225)53-49-98)201-149(245)107(45-34-35-63-174)194-165(261)126(85-220)211-156(252)117(73-99-50-54-103(226)55-51-99)202-159(255)123(78-137(235)236)208-166(262)127(86-221)212-170(266)142(95(11)224)217-162(258)119(71-97-41-30-27-31-42-97)209-169(265)141(94(10)223)214-134(231)83-189-146(242)110(56-59-130(176)227)196-164(260)125(84-219)210-145(241)105(175)75-101-82-185-88-190-101/h26-33,39-44,48-55,81-82,88-95,105,107-129,139-142,188,219-226H,13-25,34-38,45-47,56-80,83-87,174-175H2,1-12H3,(H2,176,227)(H2,177,228)(H2,178,229)(H2,179,230)(H2,180,239)(H,185,190)(H,189,242)(H,191,243)(H,192,240)(H,193,244)(H,194,261)(H,195,263)(H,196,260)(H,197,249)(H,198,264)(H,199,251)(H,200,253)(H,201,245)(H,202,255)(H,203,254)(H,204,247)(H,205,248)(H,206,246)(H,207,250)(H,208,262)(H,209,265)(H,210,241)(H,211,252)(H,212,266)(H,213,256)(H,214,231)(H,215,257)(H,216,259)(H,217,258)(H,233,234)(H,235,236)(H,237,238)(H4,181,182,186)(H4,183,184,187)/t92-,93+,94+,95+,105-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129?,139-,140-,141-,142-/m0/s1
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| InChIKey |
CRJQMEORPVANPY-WMMUWLFFSA-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