General Information of the Compound
| Compound ID |
CP0946373
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| Compound Name |
3,3'-((3S,6S,9S,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)-21-((1H-indol-3-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)-42-(carboxymethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27,39-triisobutyl-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-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-27-(carboxymethyl)-15-(9,20-dioxo-3,6,13,16-tetraoxa-10,19-diazatritriacontylcarbamoyl)-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 |
C217H333N59O62S2
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| Molecular Weight |
4824.536
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[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](CC(=O)O)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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)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)CSCC(=O)N1
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| InChI |
InChI=1S/C217H333N59O62S2/c1-12-13-14-15-16-17-18-19-20-21-22-48-169(286)234-81-88-336-93-94-337-89-82-235-170(287)73-87-335-91-92-338-90-83-236-183(304)137-40-28-76-233-172(289)114-339-112-161(248-171(288)110-242-207(328)163-45-33-84-274(163)211(332)122(10)246-185(306)143(66-70-174(291)292)254-208(329)164-46-34-85-275(164)212(333)146(38-25-26-74-218)257-184(305)136-39-27-75-232-136)205(326)270-158(106-177(297)298)194(315)245-121(9)182(303)271-160(111-277)213(334)276-86-35-47-165(276)209(330)255-145(68-72-176(295)296)191(312)253-144(67-71-175(293)294)192(313)272-162(113-340-115-173(290)247-137)206(327)269-156(104-167(220)284)201(322)251-139(42-30-78-238-215(225)226)188(309)263-152(100-126-53-61-132(281)62-54-126)198(319)264-151(99-125-51-59-131(280)60-52-125)193(314)244-120(8)181(302)259-159(107-178(299)300)203(324)261-148(95-117(2)3)195(316)250-140(43-31-79-239-216(227)228)189(310)267-155(103-129-109-231-116-243-129)200(321)265-153(101-127-55-63-133(282)64-56-127)197(318)260-149(96-118(4)5)196(317)268-157(105-168(221)285)202(323)266-154(102-128-108-241-135-37-24-23-36-134(128)135)199(320)262-150(97-119(6)7)204(325)273-179(123(11)278)210(331)256-141(44-32-80-240-217(229)230)186(307)252-142(65-69-166(219)283)190(311)249-138(41-29-77-237-214(223)224)187(308)258-147(180(222)301)98-124-49-57-130(279)58-50-124/h23-24,36-37,49-64,108-109,116-123,136-165,179,232,241,277-282H,12-22,25-35,38-48,65-107,110-115,218H2,1-11H3,(H2,219,283)(H2,220,284)(H2,221,285)(H2,222,301)(H,231,243)(H,233,289)(H,234,286)(H,235,287)(H,236,304)(H,242,328)(H,244,314)(H,245,315)(H,246,306)(H,247,290)(H,248,288)(H,249,311)(H,250,316)(H,251,322)(H,252,307)(H,253,312)(H,254,329)(H,255,330)(H,256,331)(H,257,305)(H,258,308)(H,259,302)(H,260,318)(H,261,324)(H,262,320)(H,263,309)(H,264,319)(H,265,321)(H,266,323)(H,267,310)(H,268,317)(H,269,327)(H,270,326)(H,271,303)(H,272,313)(H,273,325)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H4,223,224,237)(H4,225,226,238)(H4,227,228,239)(H4,229,230,240)/t120-,121-,122-,123+,136-,137-,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-,179-/m0/s1
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| InChIKey |
OUAGKMFGXAZQIL-SJRQMVEQSA-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