General Information of the Compound
| Compound ID |
CP0484488
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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)-6-amino-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]hexanoyl]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 |
C188H296N46O57
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| Molecular Weight |
4112.701
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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](CCCCN)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/C188H296N46O57/c1-18-107(10)155(181(282)210-110(13)160(261)218-135(88-116-91-202-121-52-40-39-51-119(116)121)171(272)220-131(84-104(4)5)172(273)230-153(105(6)7)179(280)217-123(56-46-74-201-187(194)195)163(264)204-93-142(243)211-122(55-45-73-200-186(192)193)162(263)203-95-144(245)213-129(184(285)286)54-42-44-72-197-146(247)100-290-81-80-289-78-76-199-147(248)101-291-82-79-288-77-75-198-141(242)57-37-29-27-25-23-21-19-20-22-24-26-28-30-38-58-148(249)250)232-173(274)133(85-113-47-33-31-34-48-113)221-168(269)128(66-70-151(255)256)216-167(268)124(53-41-43-71-189)214-159(260)109(12)208-158(259)108(11)209-166(267)127(63-67-140(191)241)212-143(244)94-205-164(265)125(64-68-149(251)252)215-169(270)130(83-103(2)3)219-170(271)132(87-115-59-61-118(240)62-60-115)222-176(277)137(97-235)225-178(279)139(99-237)226-180(281)154(106(8)9)231-175(276)136(90-152(257)258)223-177(278)138(98-236)227-183(284)157(112(15)239)233-174(275)134(86-114-49-35-32-36-50-114)224-182(283)156(111(14)238)229-145(246)96-206-165(266)126(65-69-150(253)254)228-185(287)188(16,17)234-161(262)120(190)89-117-92-196-102-207-117/h31-36,39-40,47-52,59-62,91-92,102-112,120,122-139,153-157,202,235-240H,18-30,37-38,41-46,53-58,63-90,93-101,189-190H2,1-17H3,(H2,191,241)(H,196,207)(H,197,247)(H,198,242)(H,199,248)(H,203,263)(H,204,264)(H,205,265)(H,206,266)(H,208,259)(H,209,267)(H,210,282)(H,211,243)(H,212,244)(H,213,245)(H,214,260)(H,215,270)(H,216,268)(H,217,280)(H,218,261)(H,219,271)(H,220,272)(H,221,269)(H,222,277)(H,223,278)(H,224,283)(H,225,279)(H,226,281)(H,227,284)(H,228,287)(H,229,246)(H,230,273)(H,231,276)(H,232,274)(H,233,275)(H,234,262)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,192,193,200)(H4,194,195,201)/t107-,108-,109-,110-,111+,112+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,153-,154-,155-,156-,157-/m0/s1
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| InChIKey |
IFIMIXJLORJLRD-VPEADNRQSA-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