General Information of the Compound
| Compound ID |
CP0411442
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C187H291N43O59
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| Molecular Weight |
4085.627
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C187H291N43O59/c1-18-106(10)155(181(280)206-109(13)160(259)214-134(87-115-90-198-120-51-40-39-50-118(115)120)171(270)216-130(83-103(4)5)172(271)226-153(104(6)7)179(278)213-122(52-41-43-71-188)163(262)199-92-142(240)207-121(54-45-73-197-186(191)192)162(261)202-95-152(255)256)228-173(272)132(84-112-46-33-31-34-47-112)217-168(267)127(65-70-150(251)252)212-167(266)123(53-42-44-72-194-145(243)99-288-80-79-287-77-75-196-146(244)100-289-81-78-286-76-74-195-140(238)67-62-128(184(283)284)209-141(239)55-37-29-27-25-23-21-19-20-22-24-26-28-30-38-56-147(245)246)210-159(258)108(12)204-158(257)107(11)205-166(265)126(61-66-139(190)237)208-143(241)93-200-164(263)124(63-68-148(247)248)211-169(268)129(82-102(2)3)215-170(269)131(86-114-57-59-117(236)60-58-114)218-176(275)136(96-231)221-178(277)138(98-233)222-180(279)154(105(8)9)227-175(274)135(89-151(253)254)219-177(276)137(97-232)223-183(282)157(111(15)235)229-174(273)133(85-113-48-35-32-36-49-113)220-182(281)156(110(14)234)225-144(242)94-201-165(264)125(64-69-149(249)250)224-185(285)187(16,17)230-161(260)119(189)88-116-91-193-101-203-116/h31-36,39-40,46-51,57-60,90-91,101-111,119,121-138,153-157,198,231-236H,18-30,37-38,41-45,52-56,61-89,92-100,188-189H2,1-17H3,(H2,190,237)(H,193,203)(H,194,243)(H,195,238)(H,196,244)(H,199,262)(H,200,263)(H,201,264)(H,202,261)(H,204,257)(H,205,265)(H,206,280)(H,207,240)(H,208,241)(H,209,239)(H,210,258)(H,211,268)(H,212,266)(H,213,278)(H,214,259)(H,215,269)(H,216,270)(H,217,267)(H,218,275)(H,219,276)(H,220,281)(H,221,277)(H,222,279)(H,223,282)(H,224,285)(H,225,242)(H,226,271)(H,227,274)(H,228,272)(H,229,273)(H,230,260)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,283,284)(H4,191,192,197)/t106-,107-,108-,109-,110+,111+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-/m0/s1
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| InChIKey |
GAUATSFXWKMTMH-FBWMVIHESA-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