General Information of the Compound
| Compound ID |
CP0636368
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((2S,3R)-1-((S)-1-((2S,3R)-1-(2-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-3-hydroxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazapentaheptacontane-1,75-dicarboxylic acid
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| Structure |
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| Formula |
C165H273N39O56
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| Molecular Weight |
3699.216
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C165H273N39O56/c1-81(2)66-104(190-158(254)129(87(13)14)196-137(233)91(18)177-159(255)131(93(20)210)199-154(250)113(78-207)194-150(246)108(70-85(9)10)188-144(240)101(52-58-126(224)225)182-153(249)112(77-206)192-136(232)89(16)174-140(236)98(49-55-123(218)219)178-119(213)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-122(216)217)139(235)171-74-120(214)179-97(42-37-61-170-165(167)168)141(237)186-107(69-84(7)8)149(245)193-111(76-205)152(248)176-88(15)135(231)180-99(50-56-124(220)221)142(238)187-106(68-83(5)6)148(244)189-109(72-96-73-169-80-173-96)151(247)181-100(51-57-125(222)223)143(239)185-105(67-82(3)4)147(243)175-90(17)138(234)197-132(94(21)211)161(257)191-110(71-86(11)12)162(258)204-65-41-46-118(204)164(260)203-64-40-45-117(203)156(252)200-133(95(22)212)160(256)184-103(54-60-128(228)229)146(242)198-130(92(19)209)157(253)172-75-121(215)201-62-39-44-116(201)155(251)183-102(53-59-127(226)227)145(241)195-114(79-208)163(259)202-63-38-43-115(202)134(166)230/h73,80-95,97-118,129-133,205-212H,23-72,74-79H2,1-22H3,(H2,166,230)(H,169,173)(H,171,235)(H,172,253)(H,174,236)(H,175,243)(H,176,248)(H,177,255)(H,178,213)(H,179,214)(H,180,231)(H,181,247)(H,182,249)(H,183,251)(H,184,256)(H,185,239)(H,186,237)(H,187,238)(H,188,240)(H,189,244)(H,190,254)(H,191,257)(H,192,232)(H,193,245)(H,194,246)(H,195,241)(H,196,233)(H,197,234)(H,198,242)(H,199,250)(H,200,252)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H4,167,168,170)/t88-,89-,90-,91-,92+,93+,94+,95+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
OLHBXEZIERLLSY-AKEZKNPOSA-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