General Information of the Compound
| Compound ID |
CP0411439
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| Compound Name |
18-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C188H296N48O57
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| Molecular Weight |
4140.715
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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](CCCNC(N)=N)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](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C188H296N48O57/c1-18-106(10)154(180(284)212-109(13)159(263)220-134(87-115-90-204-120-51-40-39-50-118(115)120)170(274)222-130(83-103(4)5)171(275)232-152(104(6)7)178(282)219-122(54-44-72-202-186(193)194)162(266)206-92-141(245)213-121(53-43-71-201-185(191)192)161(265)205-94-143(247)215-128(183(287)288)52-41-42-70-198-145(249)99-292-80-79-291-77-75-200-146(250)100-293-81-78-290-76-74-199-140(244)56-37-29-27-25-23-21-19-20-22-24-26-28-30-38-57-147(251)252)234-172(276)132(84-112-46-33-31-34-47-112)223-167(271)127(65-69-150(257)258)218-166(270)123(55-45-73-203-187(195)196)216-158(262)108(12)210-157(261)107(11)211-165(269)126(62-66-139(190)243)214-142(246)93-207-163(267)124(63-67-148(253)254)217-168(272)129(82-102(2)3)221-169(273)131(86-114-58-60-117(242)61-59-114)224-175(279)136(96-237)227-177(281)138(98-239)228-179(283)153(105(8)9)233-174(278)135(89-151(259)260)225-176(280)137(97-238)229-182(286)156(111(15)241)235-173(277)133(85-113-48-35-32-36-49-113)226-181(285)155(110(14)240)231-144(248)95-208-164(268)125(64-68-149(255)256)230-184(289)188(16,17)236-160(264)119(189)88-116-91-197-101-209-116/h31-36,39-40,46-51,58-61,90-91,101-111,119,121-138,152-156,204,237-242H,18-30,37-38,41-45,52-57,62-89,92-100,189H2,1-17H3,(H2,190,243)(H,197,209)(H,198,249)(H,199,244)(H,200,250)(H,205,265)(H,206,266)(H,207,267)(H,208,268)(H,210,261)(H,211,269)(H,212,284)(H,213,245)(H,214,246)(H,215,247)(H,216,262)(H,217,272)(H,218,270)(H,219,282)(H,220,263)(H,221,273)(H,222,274)(H,223,271)(H,224,279)(H,225,280)(H,226,285)(H,227,281)(H,228,283)(H,229,286)(H,230,289)(H,231,248)(H,232,275)(H,233,278)(H,234,276)(H,235,277)(H,236,264)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,287,288)(H4,191,192,201)(H4,193,194,202)(H4,195,196,203)/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-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
KDIOSUDACDGQFC-BNKADMEPSA-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