General Information of the Compound
| Compound ID |
CP0327313
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| Compound Name |
(1R,4S,7S,10S,13R,19S,22R,27R,30S,33S,36S,39S,42S,45S,48S,51S,54R,57S,60S,63S,66S,69R,72S,75S,78S,81S,84S,87S,90S,93S,96S,99S)-7,45,72,84-tetrakis(4-aminobutyl)-27-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-66-(3-amino-3-oxopropyl)-63,99-dibenzyl-30,39-bis[(2S)-butan-2-yl]-4,51,90-tris(3-carbamimidamidopropyl)-42-(2-carboxyethyl)-33-(carboxymethyl)-10,19,36,57-tetrakis[(1R)-1-hydroxyethyl]-48,78,96-tris(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-75-(1H-imidazol-5-ylmethyl)-60-methyl-93-(2-methylpropyl)-81-(2-methylsulfanylethyl)-a,2,5,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontaoxo-3a,4a,7a,8a,24,25-hexathia-1a,3,6,9,12,15,18,21,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontazatricyclo[52.47.4.413,69]nonahectane-22-carboxylic acid
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| Structure |
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| Formula |
C169H274N54O50S7
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| Molecular Weight |
4086.848
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C169H274N54O50S7/c1-13-83(5)126-160(267)207-111(68-125(237)238)150(257)222-131(89(11)231)164(271)220-127(84(6)14-2)159(266)201-104(50-52-124(235)236)141(248)192-98(40-23-27-56-172)139(246)209-113(72-225)151(258)196-102(44-32-61-188-169(182)183)140(247)213-120-79-278-277-77-118-156(263)198-100(42-30-59-186-167(178)179)135(242)194-99(41-24-28-57-173)144(251)221-130(88(10)230)163(270)216-116(134(241)189-70-123(234)218-128(86(8)228)162(269)217-121(165(272)273)80-280-279-78-119(157(264)219-126)215-154(261)112(71-224)208-133(240)95(174)37-29-58-185-166(176)177)75-275-276-76-117(212-142(249)103(49-51-122(175)233)199-146(253)107(64-90-33-17-15-18-34-90)202-132(239)85(7)191-161(268)129(87(9)229)223-158(120)265)155(262)197-97(39-22-26-55-171)137(244)206-110(67-93-69-184-81-190-93)149(256)211-114(73-226)152(259)200-105(53-62-274-12)143(250)193-96(38-21-25-54-170)136(243)204-109(66-92-45-47-94(232)48-46-92)147(254)195-101(43-31-60-187-168(180)181)138(245)203-106(63-82(3)4)145(252)210-115(74-227)153(260)205-108(148(255)214-118)65-91-35-19-16-20-36-91/h15-20,33-36,45-48,69,81-89,95-121,126-131,224-232H,13-14,21-32,37-44,49-68,70-80,170-174H2,1-12H3,(H2,175,233)(H,184,190)(H,189,241)(H,191,268)(H,192,248)(H,193,250)(H,194,242)(H,195,254)(H,196,258)(H,197,262)(H,198,263)(H,199,253)(H,200,259)(H,201,266)(H,202,239)(H,203,245)(H,204,243)(H,205,260)(H,206,244)(H,207,267)(H,208,240)(H,209,246)(H,210,252)(H,211,256)(H,212,249)(H,213,247)(H,214,255)(H,215,261)(H,216,270)(H,217,269)(H,218,234)(H,219,264)(H,220,271)(H,221,251)(H,222,257)(H,223,265)(H,235,236)(H,237,238)(H,272,273)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t83-,84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
FAYQTGPPHXVFLJ-QJNWWCANSA-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