General Information of the Compound
| Compound ID |
CP0955265
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| Compound Name |
3,3'-((3S,6S,9R,15S,24R,27S,30S,33S,38aS)-9-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-33-((1H-imidazol-5-yl)methyl)-1,59-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39-triisobutyl-18-isopropyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-octadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-57-ylcarbamoyl)-24-(2-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-27-(carboxymethyl)-15-((S)-25,43-dicarboxy-9,19,27-trioxo-3,6,13,16-tetraoxa-10,20,26-triazatritetracontylcarbamoyl)-33-(hydroxymethyl)-30-methyl-1,4,7,13,20,25,28,31,34-nonaoxohexatriacontahydropyrrolo[2,1-l][1,26,4,7,10,13,16,19,22,29,34]dithianonaazacyclohexatriacontine-3,6-diyl)dipropanoic acid
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| Structure |
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| Formula |
C222H353N59O66S2
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| Molecular Weight |
4968.747
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C222H353N59O66S2/c1-15-124(10)181(227)212(336)262-147(42-30-32-80-223)216(340)280-90-40-50-165(280)210(334)259-144(71-75-177(300)301)188(312)250-127(13)215(339)279-89-39-49-164(279)209(333)246-112-173(295)253-162-115-348-117-174(296)239-82-34-44-138(187(311)241-88-95-347-99-97-345-93-79-171(293)240-87-94-346-98-96-344-92-78-170(292)238-81-33-31-43-148(218(342)343)252-172(294)52-28-26-24-22-20-18-16-17-19-21-23-25-27-29-53-176(298)299)251-175(297)118-349-116-163(276-195(319)145(72-76-178(302)303)258-194(318)146(73-77-179(304)305)260-211(335)166-51-41-91-281(166)217(341)161(114-283)275-186(310)126(12)249-197(321)159(110-180(306)307)273-207(162)331)208(332)272-157(108-168(225)290)203(327)256-140(46-36-84-243-220(231)232)191(315)267-154(105-131-58-66-136(287)67-59-131)201(325)268-153(104-130-56-64-135(286)65-57-130)196(320)248-125(11)185(309)274-160(113-282)206(330)266-150(100-120(2)3)198(322)255-141(47-37-85-244-221(233)234)192(316)270-156(107-133-111-237-119-247-133)202(326)269-155(106-132-60-68-137(288)69-61-132)200(324)264-151(101-121(4)5)199(323)271-158(109-169(226)291)204(328)265-152(102-122(6)7)205(329)277-182(123(8)9)213(337)278-183(128(14)284)214(338)261-142(48-38-86-245-222(235)236)189(313)257-143(70-74-167(224)289)193(317)254-139(45-35-83-242-219(229)230)190(314)263-149(184(228)308)103-129-54-62-134(285)63-55-129/h54-69,111,119-128,138-166,181-183,282-288H,15-53,70-110,112-118,223,227H2,1-14H3,(H2,224,289)(H2,225,290)(H2,226,291)(H2,228,308)(H,237,247)(H,238,292)(H,239,296)(H,240,293)(H,241,311)(H,246,333)(H,248,320)(H,249,321)(H,250,312)(H,251,297)(H,252,294)(H,253,295)(H,254,317)(H,255,322)(H,256,327)(H,257,313)(H,258,318)(H,259,334)(H,260,335)(H,261,338)(H,262,336)(H,263,314)(H,264,324)(H,265,328)(H,266,330)(H,267,315)(H,268,325)(H,269,326)(H,270,316)(H,271,323)(H,272,332)(H,273,331)(H,274,309)(H,275,310)(H,276,319)(H,277,329)(H,278,337)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,342,343)(H4,229,230,242)(H4,231,232,243)(H4,233,234,244)(H4,235,236,245)/t124-,125-,126-,127-,128+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,181-,182-,183-/m0/s1
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| InChIKey |
LWGCPEYJUHZAEI-WHUCXDJCSA-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