General Information of the Compound
| Compound ID |
CP0946303
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| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-24,57-bis(2-amino-2-oxoethyl)-66-((S)-1-((3S,6S,9S,12S)-1-((6S,9R,12R,27R,29aS,35S,38S,40aS)-12-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-6-(4-aminobutyl)-9-sec-butyl-38-(2-carboxyethyl)-35-methyl-5,8,11,16,23,29,34,37,40-nonaoxooctatriacontahydrodipyrrolo[2,1-f:2',1'-o][1,26,4,7,10,13,16,19,22,29,34]dithianonaazacyclohexatriacontin-27-yl)-3-(2-carboxyethyl)-6-(carboxymethyl)-12-(hydroxymethyl)-9-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecane)pyrrolidine-2-carboxamido)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid
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| Structure |
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| Formula |
C198H305N59O58S2
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| Molecular Weight |
4504.107
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| Canonical SMILES |
CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)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](CC(C)C)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]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
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| InChI |
InChI=1S/C198H305N59O58S2/c1-17-101(12)157-190(311)235-126(29-18-19-63-199)193(314)256-71-27-35-144(256)186(307)232-122(54-59-151(270)271)163(284)225-104(15)192(313)255-70-26-34-143(255)188(309)251-141(90-316-92-149(268)215-64-20-21-65-216-150(269)93-317-91-142(185(306)253-157)250-162(283)116(200)81-110-86-213-94-221-110)184(305)231-124(56-61-153(274)275)171(292)247-138(85-155(278)279)173(294)224-103(14)161(282)249-140(89-259)194(315)257-72-28-36-145(257)187(308)233-125(57-62-154(276)277)169(290)230-123(55-60-152(272)273)170(291)237-129(74-97(4)5)175(296)245-136(83-147(202)266)180(301)228-118(31-23-67-218-196(207)208)166(287)241-133(79-108-41-49-114(263)50-42-108)178(299)242-132(78-107-39-47-113(262)48-40-107)172(293)223-102(13)160(281)248-139(88-258)183(304)240-128(73-96(2)3)174(295)227-119(32-24-68-219-197(209)210)167(288)244-135(82-111-87-214-95-222-111)179(300)243-134(80-109-43-51-115(264)52-44-109)177(298)238-130(75-98(6)7)176(297)246-137(84-148(203)267)181(302)239-131(76-99(8)9)182(303)252-156(100(10)11)189(310)254-158(105(16)260)191(312)234-120(33-25-69-220-198(211)212)164(285)229-121(53-58-146(201)265)168(289)226-117(30-22-66-217-195(205)206)165(286)236-127(159(204)280)77-106-37-45-112(261)46-38-106/h37-52,86-87,94-105,116-145,156-158,258-264H,17-36,53-85,88-93,199-200H2,1-16H3,(H2,201,265)(H2,202,266)(H2,203,267)(H2,204,280)(H,213,221)(H,214,222)(H,215,268)(H,216,269)(H,223,293)(H,224,294)(H,225,284)(H,226,289)(H,227,295)(H,228,301)(H,229,285)(H,230,290)(H,231,305)(H,232,307)(H,233,308)(H,234,312)(H,235,311)(H,236,286)(H,237,291)(H,238,298)(H,239,302)(H,240,304)(H,241,287)(H,242,299)(H,243,300)(H,244,288)(H,245,296)(H,246,297)(H,247,292)(H,248,281)(H,249,282)(H,250,283)(H,251,309)(H,252,303)(H,253,306)(H,254,310)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H4,205,206,217)(H4,207,208,218)(H4,209,210,219)(H4,211,212,220)/t101-,102+,103+,104+,105-,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,156+,157-,158+/m1/s1
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| InChIKey |
WTYONYZZKJCMEI-IPXGOEMQSA-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