General Information of the Compound
| Compound ID |
CP0966511
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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-29,32,38,41-tetraoxa-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 |
C205H326N48O65
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| Molecular Weight |
4503.134
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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)NCCOCCOCC(=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/C205H326N48O65/c1-31-109(18)164(199(309)224-117(26)174(284)233-142(89-123-92-214-126-53-41-40-52-125(123)126)186(296)235-138(85-105(10)11)188(298)248-162(107(14)15)197(307)230-127(54-42-45-71-206)175(285)216-93-149(261)212-74-76-315-78-80-317-100-153(265)213-75-77-316-79-81-318-101-154(266)215-94-151(263)246-161(106(12)13)196(306)231-128(55-43-46-72-207)178(288)222-116(25)173(283)232-137(84-104(8)9)189(299)252-166(111(20)33-3)201(311)241-143(90-159(275)276)187(297)229-134(65-70-158(273)274)182(292)250-165(110(19)32-2)200(310)239-135(82-102(4)5)183(293)223-113(22)170(280)219-112(21)169(210)279)251-190(300)140(86-120-48-36-34-37-49-120)236-181(291)133(64-69-157(271)272)228-180(290)129(56-44-47-73-208)226-172(282)115(24)220-171(281)114(23)221-179(289)132(61-66-148(209)260)225-150(262)95-217-176(286)130(62-67-155(267)268)227-184(294)136(83-103(6)7)234-185(295)139(88-122-57-59-124(259)60-58-122)237-193(303)145(97-254)242-195(305)147(99-256)243-198(308)163(108(16)17)249-192(302)144(91-160(277)278)238-194(304)146(98-255)244-203(313)168(119(28)258)253-191(301)141(87-121-50-38-35-39-51-121)240-202(312)167(118(27)257)247-152(264)96-218-177(287)131(63-68-156(269)270)245-204(314)205(29,30)211/h34-41,48-53,57-60,92,102-119,127-147,161-168,214,254-259H,31-33,42-47,54-56,61-91,93-101,206-208,211H2,1-30H3,(H2,209,260)(H2,210,279)(H,212,261)(H,213,265)(H,215,266)(H,216,285)(H,217,286)(H,218,287)(H,219,280)(H,220,281)(H,221,289)(H,222,288)(H,223,293)(H,224,309)(H,225,262)(H,226,282)(H,227,294)(H,228,290)(H,229,297)(H,230,307)(H,231,306)(H,232,283)(H,233,284)(H,234,295)(H,235,296)(H,236,291)(H,237,303)(H,238,304)(H,239,310)(H,240,312)(H,241,311)(H,242,305)(H,243,308)(H,244,313)(H,245,314)(H,246,263)(H,247,264)(H,248,298)(H,249,302)(H,250,292)(H,251,300)(H,252,299)(H,253,301)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,161-,162-,163-,164-,165-,166-,167-,168-/m0/s1
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| InChIKey |
PNQUQTRKAUALHW-GLWWFCSCSA-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