General Information of the Compound
| Compound ID |
CP0946828
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| Compound Name |
(3S,6S,9S,39S,42S,45S,48S,51S,55S,58S,61S,64S,67S,70S,73S,76S,82S,85S,89S,93S,96S,99S,102S,105S,108S,111S,114S,117S,120S,126S)-58-((1H-indol-3-yl)methyl)-126-((S)-2-acetamido-4-methylpentanamido)-39,67,96-tris(5-acetamidopentyl)-3-((S)-1-amino-1,5-dioxodocosan-4-ylcarbamoyl)-9,42,45,70,99,111-hexakis(4-aminobutyl)-93-sec-butyl-73-butyl-6,82,114,120-tetrakis(2-carboxyethyl)-48,105,117-tris(3-guanidinopropyl)-61-((R)-1-hydroxyethyl)-55,64-bis(hydroxymethyl)-108-isopropyl-51,85,89,102-tetramethyl-76-(2-(methylthio)ethyl)-5,8,11,20,29,38,41,44,47,50,54,57,60,63,66,69,72,75,78,81,84,88,92,95,98,101,104,107,110,113,116,119,122,125-tetratriacontaoxo-13,16,22,25,31,34-hexaoxa-4,7,10,19,28,37,40,43,46,49,53,56,59,62,65,68,71,74,77,80,83,87,91,94,97,100,103,106,109,112,115,118,121,124-tetratriacontaazaoctacosahectane-1,128-dicarboxylic acid
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| Structure |
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| Formula |
C221H387N57O63S
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| Molecular Weight |
4882.93
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
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| InChI |
InChI=1S/C221H387N57O63S/c1-19-22-24-25-26-27-28-29-30-31-32-33-34-35-42-78-172(286)147(79-86-173(228)287)255-207(324)164(83-90-182(299)300)271-209(326)166(85-92-184(303)304)269-197(314)149(69-45-51-94-222)254-178(292)131-341-117-114-337-110-107-239-176(290)129-339-115-112-336-109-106-238-177(291)130-340-116-113-338-111-108-240-192(309)148(66-39-36-57-100-235-140(14)282)259-200(317)153(71-47-53-96-224)263-202(319)155(73-49-55-98-226)264-203(320)159(76-61-104-242-220(231)232)256-189(306)137(11)123-246-195(312)170(127-279)274-214(331)169(120-144-124-244-146-65-44-43-63-145(144)146)273-218(335)187(139(13)281)278-215(332)171(128-280)275-205(322)152(67-40-37-58-101-236-141(15)283)261-201(318)154(72-48-54-97-225)262-198(315)150(64-23-20-2)260-210(327)167(93-118-342-18)253-175(289)126-248-193(310)161(80-87-179(293)294)257-190(307)136(10)122-245-188(305)135(9)121-247-216(333)186(134(8)21-3)277-212(329)156(68-41-38-59-102-237-142(16)284)265-199(316)151(70-46-52-95-223)258-191(308)138(12)250-196(313)158(75-60-103-241-219(229)230)272-217(334)185(133(6)7)276-211(328)157(74-50-56-99-227)266-208(325)165(84-91-183(301)302)270-204(321)160(77-62-105-243-221(233)234)267-206(323)163(82-89-181(297)298)252-174(288)125-249-194(311)162(81-88-180(295)296)268-213(330)168(119-132(4)5)251-143(17)285/h43-44,63,65,124,132-139,147-171,185-187,244,279-281H,19-42,45-62,64,66-123,125-131,222-227H2,1-18H3,(H2,228,287)(H,235,282)(H,236,283)(H,237,284)(H,238,291)(H,239,290)(H,240,309)(H,245,305)(H,246,312)(H,247,333)(H,248,310)(H,249,311)(H,250,313)(H,251,285)(H,252,288)(H,253,289)(H,254,292)(H,255,324)(H,256,306)(H,257,307)(H,258,308)(H,259,317)(H,260,327)(H,261,318)(H,262,315)(H,263,319)(H,264,320)(H,265,316)(H,266,325)(H,267,323)(H,268,330)(H,269,314)(H,270,321)(H,271,326)(H,272,334)(H,273,335)(H,274,331)(H,275,322)(H,276,328)(H,277,329)(H,278,332)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H4,229,230,241)(H4,231,232,242)(H4,233,234,243)/t134-,135-,136-,137-,138-,139+,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,185-,186-,187-/m0/s1
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| InChIKey |
LWLRPXOBGHDDAA-RNEXPSHPSA-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