General Information of the Compound
| Compound ID |
CP0636382
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-15-(3-amino-3-oxopropyl)-3-((2S,5S,8S,11S,14S,17S,20S)-8,17-bis(3-amino-3-oxopropyl)-1-((S)-2-((6S,9S,12S,15S,21S,24S,27S,30S)-1,31-diamino-24-(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-2-(4-hydroxybenzyl)-5,14-bis((R)-1-hydroxyethyl)-11-isobutyl-22-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-20-ylcarbamoyl)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-36,54-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C190H311N49O63
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| Molecular Weight |
4289.858
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C190H311N49O63/c1-92(2)74-123(226-181(294)149(98(13)14)232-158(271)100(16)208-182(295)151(102(18)245)238-178(291)134(90-243)231-170(283)124(75-93(3)4)211-143(259)85-204-160(273)131(87-240)229-157(270)99(15)207-141(257)67-59-121(188(301)302)210-140(256)45-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-46-145(261)262)159(272)203-84-142(258)209-112(42-39-71-201-189(196)197)161(274)222-127(78-96(9)10)174(287)230-133(89-242)177(290)217-114(55-63-136(191)252)162(275)213-118(60-68-146(263)264)163(276)224-126(77-95(7)8)173(286)225-129(82-109-83-200-91-206-109)175(288)216-119(61-69-147(265)266)164(277)223-125(76-94(5)6)171(284)214-115(56-64-137(192)253)166(279)236-154(105(21)248)185(298)227-128(79-97(11)12)172(285)215-116(57-65-138(193)254)167(280)237-155(106(22)249)186(299)228-130(81-108-49-53-111(251)54-50-108)187(300)239-73-41-44-135(239)179(292)219-113(43-40-72-202-190(198)199)165(278)234-152(103(19)246)183(296)220-120(62-70-148(267)268)169(282)233-150(101(17)244)180(293)205-86-144(260)212-132(88-241)176(289)218-117(58-66-139(194)255)168(281)235-153(104(20)247)184(297)221-122(156(195)269)80-107-47-51-110(250)52-48-107/h47-54,83,91-106,112-135,149-155,240-251H,23-46,55-82,84-90H2,1-22H3,(H2,191,252)(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,269)(H,200,206)(H,203,272)(H,204,273)(H,205,293)(H,207,257)(H,208,295)(H,209,258)(H,210,256)(H,211,259)(H,212,260)(H,213,275)(H,214,284)(H,215,285)(H,216,288)(H,217,290)(H,218,289)(H,219,292)(H,220,296)(H,221,297)(H,222,274)(H,223,277)(H,224,276)(H,225,286)(H,226,294)(H,227,298)(H,228,299)(H,229,270)(H,230,287)(H,231,283)(H,232,271)(H,233,282)(H,234,278)(H,235,281)(H,236,279)(H,237,280)(H,238,291)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,301,302)(H4,196,197,201)(H4,198,199,202)/t99-,100-,101+,102+,103+,104+,105+,106+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,149-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
VPOHLDGHTIWBDX-NSSVMBABSA-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