General Information of the Compound
| Compound ID |
CP0446800
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-6-amino-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]hexanoyl]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 |
C184H286N52O57
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| Molecular Weight |
4138.619
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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](CCCCN)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/C184H286N52O57/c1-18-94(8)144(174(286)213-115(56-61-141(253)254)160(272)218-121(75-102-79-197-106-43-26-25-42-104(102)106)163(275)216-118(72-93(6)7)171(283)232-183(14,15)180(292)205-95(9)148(260)199-81-136(247)198-84-139(250)233-66-34-48-129(233)172(284)225-127(88-240)170(282)223-125(86-238)152(264)201-82-137(248)203-97(11)177(289)235-68-36-50-131(235)179(291)236-69-37-51-132(236)178(290)234-67-35-49-130(234)173(285)222-124(85-237)147(192)259)229-166(278)119(73-100-38-21-19-22-39-100)217-161(273)116(70-91(2)3)214-155(267)107(44-27-30-62-185)206-149(261)96(10)204-153(265)110(47-33-65-196-182(193)194)208-158(270)113(54-59-135(191)246)211-159(271)114(55-60-140(251)252)212-164(276)122(77-142(255)256)219-156(268)109(46-29-32-64-187)207-157(269)112(53-58-134(190)245)210-154(266)108(45-28-31-63-186)209-168(280)126(87-239)224-162(274)117(71-92(4)5)215-165(277)123(78-143(257)258)220-169(281)128(89-241)226-176(288)146(99(13)243)230-167(279)120(74-101-40-23-20-24-41-101)221-175(287)145(98(12)242)228-138(249)83-200-151(263)111(52-57-133(189)244)227-181(293)184(16,17)231-150(262)105(188)76-103-80-195-90-202-103/h19-26,38-43,79-80,90-99,105,107-132,144-146,197,237-243H,18,27-37,44-78,81-89,185-188H2,1-17H3,(H2,189,244)(H2,190,245)(H2,191,246)(H2,192,259)(H,195,202)(H,198,247)(H,199,260)(H,200,263)(H,201,264)(H,203,248)(H,204,265)(H,205,292)(H,206,261)(H,207,269)(H,208,270)(H,209,280)(H,210,266)(H,211,271)(H,212,276)(H,213,286)(H,214,267)(H,215,277)(H,216,275)(H,217,273)(H,218,272)(H,219,268)(H,220,281)(H,221,287)(H,222,285)(H,223,282)(H,224,274)(H,225,284)(H,226,288)(H,227,293)(H,228,249)(H,229,278)(H,230,279)(H,231,262)(H,232,283)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H4,193,194,196)/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 |
YXVPZXJPVYCMMG-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