General Information of the Compound
| Compound ID |
CP0957058
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79S,82S,88S,91S,94S,97S,100S,103S,106S,109S,112S,115S,118S,124S)-58-((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)-124-(2-amino-2-methylpropanamido)-82-(3-amino-3-oxopropyl)-19,49,73-tris(4-aminobutyl)-67,115-dibenzyl-10,64-di-sec-butyl-70,88-bis(2-carboxyethyl)-7,106-bis(carboxymethyl)-94-(4-hydroxybenzyl)-112,118-bis((R)-1-hydroxyethyl)-97,100,109-tris(hydroxymethyl)-13,55,91-triisobutyl-22,52,103-triisopropyl-16,61,76,79-tetramethyl-6,9,12,15,18,21,24,27,36,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108,111,114,117,120,123-hexatriacontaoxo-29,32-dioxa-5,8,11,14,17,20,23,26,35,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110,113,116,119,122-hexatriacontaazaheptacosahectane-1,127-dioic acid
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| Structure |
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| Formula |
C207H330N48O63
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| Molecular Weight |
4499.19
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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)NCCCCCCCC(=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/C207H330N48O63/c1-31-111(18)166(201(311)226-119(26)176(286)235-144(92-125-95-216-128-58-45-44-57-127(125)128)188(298)237-140(88-107(10)11)190(300)250-164(109(14)15)199(309)232-129(59-46-49-77-208)177(287)218-96-152(264)214-80-52-36-34-35-43-62-151(263)215-81-82-317-83-84-318-103-156(268)217-97-154(266)248-163(108(12)13)198(308)233-130(60-47-50-78-209)180(290)224-118(25)175(285)234-139(87-106(8)9)191(301)254-168(113(20)33-3)203(313)243-145(93-161(277)278)189(299)231-136(71-76-160(275)276)184(294)252-167(112(19)32-2)202(312)241-137(85-104(4)5)185(295)225-115(22)172(282)221-114(21)171(212)281)253-192(302)142(89-122-53-39-37-40-54-122)238-183(293)135(70-75-159(273)274)230-182(292)131(61-48-51-79-210)228-174(284)117(24)222-173(283)116(23)223-181(291)134(67-72-150(211)262)227-153(265)98-219-178(288)132(68-73-157(269)270)229-186(296)138(86-105(6)7)236-187(297)141(91-124-63-65-126(261)66-64-124)239-195(305)147(100-256)244-197(307)149(102-258)245-200(310)165(110(16)17)251-194(304)146(94-162(279)280)240-196(306)148(101-257)246-205(315)170(121(28)260)255-193(303)143(90-123-55-41-38-42-56-123)242-204(314)169(120(27)259)249-155(267)99-220-179(289)133(69-74-158(271)272)247-206(316)207(29,30)213/h37-42,44-45,53-58,63-66,95,104-121,129-149,163-170,216,256-261H,31-36,43,46-52,59-62,67-94,96-103,208-210,213H2,1-30H3,(H2,211,262)(H2,212,281)(H,214,264)(H,215,263)(H,217,268)(H,218,287)(H,219,288)(H,220,289)(H,221,282)(H,222,283)(H,223,291)(H,224,290)(H,225,295)(H,226,311)(H,227,265)(H,228,284)(H,229,296)(H,230,292)(H,231,299)(H,232,309)(H,233,308)(H,234,285)(H,235,286)(H,236,297)(H,237,298)(H,238,293)(H,239,305)(H,240,306)(H,241,312)(H,242,314)(H,243,313)(H,244,307)(H,245,310)(H,246,315)(H,247,316)(H,248,266)(H,249,267)(H,250,300)(H,251,304)(H,252,294)(H,253,302)(H,254,301)(H,255,303)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)/t111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,163-,164-,165-,166-,167-,168-,169-,170-/m0/s1
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| InChIKey |
SVQXMCYXRJTVBT-FISPUHNDSA-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