General Information of the Compound
| Compound ID |
CP0636512
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,57S,62S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-15-(3-amino-3-oxopropyl)-12,57-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33,36,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,64-icosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,63-icosaazadooctacontane-1,62,82-tricarboxylic acid
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| Structure |
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| Formula |
C175H283N45O60
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| Molecular Weight |
3977.444
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C175H283N45O60/c1-86(2)68-114(206-146(252)92(12)191-145(251)91(11)193-168(274)141(96(16)227)219-165(271)124(84-224)214-159(265)115(69-87(3)4)197-131(237)78-187-150(256)122(82-222)212-147(253)93(13)192-151(257)106(54-61-135(242)243)194-129(235)60-53-112(173(279)280)196-128(234)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-134(240)241)148(254)186-77-130(236)195-104(38-35-65-184-174(179)180)152(258)207-118(72-90(9)10)162(268)213-123(83-223)164(270)202-107(51-58-126(176)232)153(259)199-109(55-62-136(244)245)154(260)209-117(71-89(7)8)161(267)210-119(75-101-76-183-85-190-101)163(269)201-110(56-63-137(246)247)155(261)208-116(70-88(5)6)160(266)200-108(52-59-127(177)233)157(263)218-143(98(18)229)171(277)211-120(74-100-45-49-103(231)50-46-100)172(278)220-67-37-40-125(220)166(272)203-105(39-36-66-185-175(181)182)156(262)217-142(97(17)228)170(276)204-111(57-64-138(248)249)158(264)216-139(94(14)225)167(273)189-79-132(238)198-121(81-221)149(255)188-80-133(239)215-140(95(15)226)169(275)205-113(144(178)250)73-99-43-47-102(230)48-44-99/h43-50,76,85-98,104-125,139-143,221-231H,19-42,51-75,77-84H2,1-18H3,(H2,176,232)(H2,177,233)(H2,178,250)(H,183,190)(H,186,254)(H,187,256)(H,188,255)(H,189,273)(H,191,251)(H,192,257)(H,193,274)(H,194,235)(H,195,236)(H,196,234)(H,197,237)(H,198,238)(H,199,259)(H,200,266)(H,201,269)(H,202,270)(H,203,272)(H,204,276)(H,205,275)(H,206,252)(H,207,258)(H,208,261)(H,209,260)(H,210,267)(H,211,277)(H,212,253)(H,213,268)(H,214,265)(H,215,239)(H,216,264)(H,217,262)(H,218,263)(H,219,271)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,279,280)(H4,179,180,184)(H4,181,182,185)/t91-,92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
HMQTZVOFGCPMGQ-FVTIOGGFSA-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