General Information of the Compound
| Compound ID |
CP0177919
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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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]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)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-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 |
C186H289N45O59
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| Molecular Weight |
4099.614
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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@H](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](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C186H289N45O59/c1-17-104(10)154(181(282)208-108(14)160(261)217-133(85-114-88-199-119-49-39-38-48-117(114)119)171(272)219-129(81-101(4)5)172(273)228-152(102(6)7)179(280)216-121(52-43-71-198-186(191)192)163(264)200-90-141(241)209-120(51-42-70-197-185(189)190)162(263)203-93-151(256)257)230-173(274)131(82-111-44-32-30-33-45-111)220-168(269)126(63-68-149(252)253)215-167(268)122(50-40-41-69-194-144(244)97-289-78-77-288-75-73-196-145(245)98-290-79-76-287-74-72-195-139(239)65-60-127(184(285)286)211-140(240)53-36-28-26-24-22-20-18-19-21-23-25-27-29-37-54-146(246)247)212-158(259)106(12)205-157(258)105(11)207-166(267)125(59-64-138(188)238)210-142(242)91-201-165(266)124(62-67-148(250)251)214-169(270)128(80-100(2)3)218-170(271)130(84-113-55-57-116(237)58-56-113)221-176(277)135(94-232)224-178(279)137(96-234)225-180(281)153(103(8)9)229-175(276)134(87-150(254)255)222-177(278)136(95-233)226-183(284)156(110(16)236)231-174(275)132(83-112-46-34-31-35-47-112)223-182(283)155(109(15)235)227-143(243)92-202-164(265)123(61-66-147(248)249)213-159(260)107(13)206-161(262)118(187)86-115-89-193-99-204-115/h30-35,38-39,44-49,55-58,88-89,99-110,118,120-137,152-156,199,232-237H,17-29,36-37,40-43,50-54,59-87,90-98,187H2,1-16H3,(H2,188,238)(H,193,204)(H,194,244)(H,195,239)(H,196,245)(H,200,264)(H,201,266)(H,202,265)(H,203,263)(H,205,258)(H,206,262)(H,207,267)(H,208,282)(H,209,241)(H,210,242)(H,211,240)(H,212,259)(H,213,260)(H,214,270)(H,215,268)(H,216,280)(H,217,261)(H,218,271)(H,219,272)(H,220,269)(H,221,277)(H,222,278)(H,223,283)(H,224,279)(H,225,281)(H,226,284)(H,227,243)(H,228,273)(H,229,276)(H,230,274)(H,231,275)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,285,286)(H4,189,190,197)(H4,191,192,198)/t104-,105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
SJCHIBCUOQCTHG-CTASUJMJSA-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