General Information of the Compound
| Compound ID |
CP0969218
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79S,82S,85S,91S,94S,97S,100S,103S,106S,109S,112S,115S,118S,121S,127S)-61-((1H-indol-3-yl)methyl)-4-((2S,3S)-1-((S)-1-((S)-1-((S)-1-amino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)-127-(2-amino-2-methylpropanamido)-85-(3-amino-3-oxopropyl)-19,52,76-tris(4-aminobutyl)-70,118-dibenzyl-10,67-di-sec-butyl-73,91-bis(2-carboxyethyl)-7,109-bis(carboxymethyl)-97-(4-hydroxybenzyl)-115,121-bis((R)-1-hydroxyethyl)-100,103,112-tris(hydroxymethyl)-13,58,94-triisobutyl-22,55,106-triisopropyl-16,64,79,82-tetramethyl-6,9,12,15,18,21,24,27,36,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108,111,114,117,120,123,126-hexatriacontaoxo-29,32-dioxa-5,8,11,14,17,20,23,26,35,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110,113,116,119,122,125-hexatriacontaazatriacontahectane-1,130-dioic acid
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| Structure |
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| Formula |
C210H336N48O63
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| Molecular Weight |
4541.271
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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)N)[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(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
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| InChI |
InChI=1S/C210H336N48O63/c1-31-114(18)169(204(314)229-122(26)179(289)238-147(95-128-98-219-131-61-48-47-60-130(128)131)191(301)240-143(91-110(10)11)193(303)253-167(112(14)15)202(312)235-132(62-49-52-80-211)180(290)221-99-155(267)217-83-55-39-37-35-34-36-38-46-65-154(266)218-84-85-320-86-87-321-106-159(271)220-100-157(269)251-166(111(12)13)201(311)236-133(63-50-53-81-212)183(293)227-121(25)178(288)237-142(90-109(8)9)194(304)257-171(116(20)33-3)206(316)246-148(96-164(280)281)192(302)234-139(74-79-163(278)279)187(297)255-170(115(19)32-2)205(315)244-140(88-107(4)5)188(298)228-118(22)175(285)224-117(21)174(215)284)256-195(305)145(92-125-56-42-40-43-57-125)241-186(296)138(73-78-162(276)277)233-185(295)134(64-51-54-82-213)231-177(287)120(24)225-176(286)119(23)226-184(294)137(70-75-153(214)265)230-156(268)101-222-181(291)135(71-76-160(272)273)232-189(299)141(89-108(6)7)239-190(300)144(94-127-66-68-129(264)69-67-127)242-198(308)150(103-259)247-200(310)152(105-261)248-203(313)168(113(16)17)254-197(307)149(97-165(282)283)243-199(309)151(104-260)249-208(318)173(124(28)263)258-196(306)146(93-126-58-44-41-45-59-126)245-207(317)172(123(27)262)252-158(270)102-223-182(292)136(72-77-161(274)275)250-209(319)210(29,30)216/h40-45,47-48,56-61,66-69,98,107-124,132-152,166-173,219,259-264H,31-39,46,49-55,62-65,70-97,99-106,211-213,216H2,1-30H3,(H2,214,265)(H2,215,284)(H,217,267)(H,218,266)(H,220,271)(H,221,290)(H,222,291)(H,223,292)(H,224,285)(H,225,286)(H,226,294)(H,227,293)(H,228,298)(H,229,314)(H,230,268)(H,231,287)(H,232,299)(H,233,295)(H,234,302)(H,235,312)(H,236,311)(H,237,288)(H,238,289)(H,239,300)(H,240,301)(H,241,296)(H,242,308)(H,243,309)(H,244,315)(H,245,317)(H,246,316)(H,247,310)(H,248,313)(H,249,318)(H,250,319)(H,251,269)(H,252,270)(H,253,303)(H,254,307)(H,255,297)(H,256,305)(H,257,304)(H,258,306)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124+,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,166-,167-,168-,169-,170-,171-,172-,173-/m0/s1
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| InChIKey |
VDXMEYINUFZQNZ-INKCOVAQSA-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