General Information of the Compound
| Compound ID |
CP0408865
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-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-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C184H285N51O57
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| Molecular Weight |
4123.604
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[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)NC(C)(C)C(=O)N[C@@H](C)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/C184H285N51O57/c1-20-94(10)144(174(285)211-114(55-60-141(252)253)159(270)217-121(74-102-78-196-106-43-28-27-42-104(102)106)163(274)215-118(71-93(8)9)171(282)231-183(16,17)180(291)204-95(11)148(259)198-80-136(246)197-83-139(249)232-64-34-47-129(232)172(283)224-127(87-239)170(281)222-125(85-237)152(263)200-81-137(247)202-97(13)177(288)234-66-36-49-131(234)179(290)235-67-37-50-132(235)178(289)233-65-35-48-130(233)173(284)221-124(84-236)147(191)258)228-166(277)119(72-100-38-23-21-24-39-100)216-160(271)115(68-90(2)3)212-155(266)107(44-29-31-61-185)205-149(260)96(12)203-153(264)109(46-33-63-195-182(192)193)206-156(267)111(52-57-134(189)244)209-157(268)113(54-59-140(250)251)210-164(275)122(76-142(254)255)218-161(272)116(69-91(4)5)213-158(269)112(53-58-135(190)245)208-154(265)108(45-30-32-62-186)207-168(279)126(86-238)223-162(273)117(70-92(6)7)214-165(276)123(77-143(256)257)219-169(280)128(88-240)225-176(287)146(99(15)242)229-167(278)120(73-101-40-25-22-26-41-101)220-175(286)145(98(14)241)227-138(248)82-199-151(262)110(51-56-133(188)243)226-181(292)184(18,19)230-150(261)105(187)75-103-79-194-89-201-103/h21-28,38-43,78-79,89-99,105,107-132,144-146,196,236-242H,20,29-37,44-77,80-88,185-187H2,1-19H3,(H2,188,243)(H2,189,244)(H2,190,245)(H2,191,258)(H,194,201)(H,197,246)(H,198,259)(H,199,262)(H,200,263)(H,202,247)(H,203,264)(H,204,291)(H,205,260)(H,206,267)(H,207,279)(H,208,265)(H,209,268)(H,210,275)(H,211,285)(H,212,266)(H,213,269)(H,214,276)(H,215,274)(H,216,271)(H,217,270)(H,218,272)(H,219,280)(H,220,286)(H,221,284)(H,222,281)(H,223,273)(H,224,283)(H,225,287)(H,226,292)(H,227,248)(H,228,277)(H,229,278)(H,230,261)(H,231,282)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,192,193,195)/t94-,95-,96-,97-,98+,99+,105-,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-,132-,144-,145-,146-/m0/s1
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| InChIKey |
URFOXXOWTXCCIV-HIXWXFOZSA-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: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor