General Information of the Compound
Compound ID |
CP0803442
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Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-carboxy-2-hydroxyethylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-10-benzyl-7-sec-butyl-16-((S)-9-carboxy-25-(2,5-dimethylphenoxy)-22,22-dimethyl-6,11,18,21-tetraoxo-20-oxa-5,10,17-triazapentacosyl)-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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Structure |
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Formula |
C220H326N48O73
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Molecular Weight |
4811.291
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Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
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InChI |
InChI=1S/C220H326N48O73/c1-21-115(10)178(208(326)245-134(46-30-33-81-221)186(304)230-104-166(282)238-143(48-31-34-82-222)214(332)265-85-37-49-156(265)205(323)257-154(107-270)204(322)256-153(106-269)188(306)232-102-164(280)234-120(15)213(331)267-87-39-51-158(267)216(334)268-88-40-52-159(268)215(333)266-86-38-50-157(266)206(324)258-155(108-271)218(337)338)261-200(318)146(91-112(5)6)249-198(316)150(96-127-100-228-133-45-29-28-44-131(127)133)252-195(313)141(70-78-174(295)296)246-209(327)179(116(11)22-2)262-201(319)148(93-124-42-25-23-26-43-124)251-193(311)140(69-77-173(293)294)242-190(308)135(47-32-36-84-226-162(278)72-64-144(217(335)336)239-163(279)53-27-24-35-83-227-168(284)109-341-219(339)220(19,20)80-41-89-340-160-92-114(9)54-55-117(160)12)240-184(302)119(14)235-183(301)118(13)236-189(307)137(66-74-170(287)288)241-191(309)138(67-75-171(289)290)243-192(310)139(68-76-172(291)292)244-196(314)145(90-111(3)4)248-197(315)147(94-125-56-60-129(275)61-57-125)250-194(312)142(71-79-175(297)298)247-211(329)182(123(18)274)264-207(325)177(113(7)8)260-203(321)152(99-176(299)300)253-199(317)151(98-161(224)277)255-212(330)181(122(17)273)263-202(320)149(95-126-58-62-130(276)63-59-126)254-210(328)180(121(16)272)259-167(283)105-231-187(305)136(65-73-169(285)286)237-165(281)103-229-185(303)132(223)97-128-101-225-110-233-128/h23,25-26,28-29,42-45,54-63,92,100-101,110-113,115-116,118-123,132,134-159,177-182,228,269-276H,21-22,24,27,30-41,46-53,64-91,93-99,102-109,221-223H2,1-20H3,(H2,224,277)(H,225,233)(H,226,278)(H,227,284)(H,229,303)(H,230,304)(H,231,305)(H,232,306)(H,234,280)(H,235,301)(H,236,307)(H,237,281)(H,238,282)(H,239,279)(H,240,302)(H,241,309)(H,242,308)(H,243,310)(H,244,314)(H,245,326)(H,246,327)(H,247,329)(H,248,315)(H,249,316)(H,250,312)(H,251,311)(H,252,313)(H,253,317)(H,254,328)(H,255,330)(H,256,322)(H,257,323)(H,258,324)(H,259,283)(H,260,321)(H,261,318)(H,262,319)(H,263,320)(H,264,325)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,335,336)(H,337,338)/t115-,116-,118-,119-,120-,121+,122+,123?,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,177-,178-,179-,180-,181-,182-/m0/s1
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InChIKey |
NSRUZPQBQJOKTO-PMFODGSZSA-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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PubChem ID |
Map of Molecular Bioactivity Related to the Compound
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