General Information of the Compound
| Compound ID |
CP0923294
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| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R,39S,42S,45S,48S,51S,54S,57R,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15S)-1-((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)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,54-bis(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-36,57-bis(mercaptomethyl)-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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| Formula |
C176H271N49O53S2
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| Molecular Weight |
3985.528
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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](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)N1CCC[C@H]1C(=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](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C176H271N49O53S2/c1-17-89(12)138(180)168(273)205-111(26-18-19-59-177)172(277)224-64-24-31-128(224)166(271)202-108(51-56-134(238)239)144(249)196-92(15)171(276)223-63-23-30-127(223)165(270)192-78-132(235)197-106(50-55-133(236)237)148(253)216-122(76-137(244)245)153(258)195-91(14)143(248)218-124(80-227)173(278)225-65-25-32-129(225)167(272)203-110(53-58-136(242)243)150(255)201-109(52-57-135(240)241)151(256)207-114(67-85(4)5)155(260)219-125(81-279)163(268)199-104(28-21-61-190-175(184)185)147(252)211-118(72-96-37-45-101(231)46-38-96)158(263)212-117(71-95-35-43-100(230)44-36-95)152(257)194-90(13)142(247)217-123(79-226)162(267)210-115(68-86(6)7)156(261)220-126(82-280)164(269)214-120(74-98-77-188-83-193-98)159(264)213-119(73-97-39-47-102(232)48-40-97)157(262)208-113(66-84(2)3)154(259)215-121(75-131(179)234)160(265)209-116(69-87(8)9)161(266)221-139(88(10)11)169(274)222-140(93(16)228)170(275)204-105(29-22-62-191-176(186)187)145(250)200-107(49-54-130(178)233)149(254)198-103(27-20-60-189-174(182)183)146(251)206-112(141(181)246)70-94-33-41-99(229)42-34-94/h33-48,77,83-93,103-129,138-140,226-232,279-280H,17-32,49-76,78-82,177,180H2,1-16H3,(H2,178,233)(H2,179,234)(H2,181,246)(H,188,193)(H,192,270)(H,194,257)(H,195,258)(H,196,249)(H,197,235)(H,198,254)(H,199,268)(H,200,250)(H,201,255)(H,202,271)(H,203,272)(H,204,275)(H,205,273)(H,206,251)(H,207,256)(H,208,262)(H,209,265)(H,210,267)(H,211,252)(H,212,263)(H,213,264)(H,214,269)(H,215,259)(H,216,253)(H,217,247)(H,218,248)(H,219,260)(H,220,261)(H,221,266)(H,222,274)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,138-,139-,140-/m0/s1
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| InChIKey |
OGKZAMJVQHIOJQ-QNBIHUHRSA-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