General Information of the Compound
| Compound ID |
CP0776145
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,86S,89S,92S,95S)-56-((1H-imidazol-5-yl)methyl)-92-((1H-indol-3-yl)methyl)-17,32,74,77-tetrakis(2-amino-2-oxoethyl)-95-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-4-(methylthio)butanamido)-11,26,29,35-tetrakis(3-amino-3-oxopropyl)-20-(4-aminobutyl)-47,59,80-tri-sec-butyl-8,14,23,41,44,83-hexakis(2-carboxyethyl)-89-(carboxymethyl)-86-(3-guanidinopropyl)-71-(4-hydroxybenzyl)-68-((R)-1-hydroxyethyl)-38,53,65-tris(hydroxymethyl)-2,5,50,62-tetraisobutyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93-hentriacontaazaoctanonacontane-1,98-dioic acid
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| Structure |
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| Formula |
C184H280N50O64S
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| Molecular Weight |
4248.617
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
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| InChI |
InChI=1S/C184H280N50O64S/c1-17-87(12)146(179(293)215-112(46-57-143(258)259)158(272)209-111(45-56-142(256)257)162(276)228-127(79-235)176(290)214-106(40-51-133(190)243)159(273)222-122(72-135(192)245)168(282)212-105(39-50-132(189)242)155(269)205-103(37-48-130(187)240)153(267)207-107(41-52-138(248)249)156(270)203-101(31-24-25-60-185)152(266)221-121(71-134(191)244)169(283)213-108(42-53-139(250)251)157(271)206-104(38-49-131(188)241)154(268)208-109(43-54-140(252)253)160(274)216-115(63-83(4)5)165(279)227-126(183(297)298)66-86(10)11)232-173(287)116(64-84(6)7)217-177(291)128(80-236)229-167(281)120(70-94-78-197-82-201-94)225-180(294)148(89(14)19-3)233-174(288)117(65-85(8)9)218-178(292)129(81-237)230-182(296)149(90(15)238)234-175(289)118(67-91-33-35-95(239)36-34-91)219-170(284)123(73-136(193)246)223-171(285)124(74-137(194)247)226-181(295)147(88(13)18-2)231-164(278)113(47-58-144(260)261)211-151(265)102(32-26-61-198-184(195)196)204-172(286)125(75-145(262)263)224-166(280)119(69-93-77-200-100-30-23-21-28-97(93)100)220-161(275)110(44-55-141(254)255)210-163(277)114(59-62-299-16)202-150(264)98(186)68-92-76-199-99-29-22-20-27-96(92)99/h20-23,27-30,33-36,76-78,82-90,98,101-129,146-149,199-200,235-239H,17-19,24-26,31-32,37-75,79-81,185-186H2,1-16H3,(H2,187,240)(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,244)(H2,192,245)(H2,193,246)(H2,194,247)(H,197,201)(H,202,264)(H,203,270)(H,204,286)(H,205,269)(H,206,271)(H,207,267)(H,208,268)(H,209,272)(H,210,277)(H,211,265)(H,212,282)(H,213,283)(H,214,290)(H,215,293)(H,216,274)(H,217,291)(H,218,292)(H,219,284)(H,220,275)(H,221,266)(H,222,273)(H,223,285)(H,224,280)(H,225,294)(H,226,295)(H,227,279)(H,228,276)(H,229,281)(H,230,296)(H,231,278)(H,232,287)(H,233,288)(H,234,289)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,297,298)(H4,195,196,198)/t87-,88-,89-,90+,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,146-,147-,148-,149-/m0/s1
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| InChIKey |
KPWKCQJHMCGNLQ-MGEOPITOSA-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