General Information of the Compound
| Compound ID |
CP0569399
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C186H278N54O63
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| Molecular Weight |
4278.585
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C186H278N54O63/c1-14-89(8)146(178(297)214-110(49-53-140(259)260)161(280)220-117(67-98-74-201-104-31-19-18-30-102(98)104)165(284)217-112(62-86(2)3)162(281)211-105(32-20-21-55-187)158(277)221-118(69-134(191)253)154(273)203-76-136(255)202-79-139(258)237-58-24-35-128(237)175(294)231-127(84-245)174(293)229-124(81-242)155(274)205-77-137(256)207-91(10)182(301)239-60-26-37-130(239)184(303)240-61-27-38-131(240)183(302)238-59-25-36-129(238)176(295)227-123(80-241)150(193)269)234-169(288)115(64-95-28-16-15-17-29-95)219-167(286)120(71-142(263)264)222-159(278)109(48-52-133(190)252)209-151(270)90(9)208-156(275)106(33-22-56-199-185(194)195)210-157(276)107(34-23-57-200-186(196)197)212-173(292)126(83-244)230-168(287)121(72-143(265)266)223-163(282)113(63-87(4)5)216-164(283)114(65-96-39-43-100(249)44-40-96)218-160(279)111(50-54-141(261)262)215-180(299)149(94(13)248)236-177(296)145(88(6)7)233-171(290)122(73-144(267)268)224-166(285)119(70-135(192)254)226-181(300)148(93(12)247)235-170(289)116(66-97-41-45-101(250)46-42-97)225-179(298)147(92(11)246)232-138(257)78-204-153(272)108(47-51-132(189)251)213-172(291)125(82-243)228-152(271)103(188)68-99-75-198-85-206-99/h15-19,28-31,39-46,74-75,85-94,103,105-131,145-149,201,241-250H,14,20-27,32-38,47-73,76-84,187-188H2,1-13H3,(H2,189,251)(H2,190,252)(H2,191,253)(H2,192,254)(H2,193,269)(H,198,206)(H,202,255)(H,203,273)(H,204,272)(H,205,274)(H,207,256)(H,208,275)(H,209,270)(H,210,276)(H,211,281)(H,212,292)(H,213,291)(H,214,297)(H,215,299)(H,216,283)(H,217,284)(H,218,279)(H,219,286)(H,220,280)(H,221,277)(H,222,278)(H,223,282)(H,224,285)(H,225,298)(H,226,300)(H,227,295)(H,228,271)(H,229,293)(H,230,287)(H,231,294)(H,232,257)(H,233,290)(H,234,288)(H,235,289)(H,236,296)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,194,195,199)(H4,196,197,200)/t89-,90-,91-,92+,93+,94+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,145-,146-,147-,148-,149-/m0/s1
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| InChIKey |
RLVBPBAIKDFDFJ-XULZPCLLSA-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