General Information of the Compound
| Compound ID |
CP0636076
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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-((6S,9S,12S,15S)-1-amino-19-((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)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-6-ylcarbamoyl)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-15,33,36,54-tetramethyl-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-nonadecaazatriheptacontane-1,73-dicarboxylic acid
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| Structure |
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| Formula |
C162H270N42O56
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| Molecular Weight |
3702.18
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)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)CCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)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](C)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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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)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/C162H270N42O56/c1-78(2)63-102(187-133(233)85(14)174-131(231)84(13)178-156(256)127(90(19)210)201-152(252)111(75-207)196-148(248)106(67-82(9)10)191-141(241)99(49-55-123(224)225)183-151(251)110(74-206)194-134(234)87(16)175-137(237)96(46-52-120(218)219)179-116(213)44-32-30-28-26-24-22-23-25-27-29-31-33-45-119(216)217)136(236)171-71-117(214)180-94(39-34-58-169-161(164)165)138(238)189-105(66-81(7)8)147(247)195-109(73-205)150(250)177-86(15)132(232)181-97(47-53-121(220)221)139(239)190-104(65-80(5)6)146(246)192-107(69-93-70-168-77-173-93)149(249)182-98(48-54-122(222)223)140(240)188-103(64-79(3)4)145(245)176-88(17)135(235)198-128(91(20)211)158(258)193-108(68-83(11)12)159(259)204-62-38-43-115(204)154(254)184-95(40-35-59-170-162(166)167)143(243)200-129(92(21)212)157(257)186-101(51-57-125(228)229)144(244)199-126(89(18)209)155(255)172-72-118(215)202-60-37-42-114(202)153(253)185-100(50-56-124(226)227)142(242)197-112(76-208)160(260)203-61-36-41-113(203)130(163)230/h70,77-92,94-115,126-129,205-212H,22-69,71-76H2,1-21H3,(H2,163,230)(H,168,173)(H,171,236)(H,172,255)(H,174,231)(H,175,237)(H,176,245)(H,177,250)(H,178,256)(H,179,213)(H,180,214)(H,181,232)(H,182,249)(H,183,251)(H,184,254)(H,185,253)(H,186,257)(H,187,233)(H,188,240)(H,189,238)(H,190,239)(H,191,241)(H,192,246)(H,193,258)(H,194,234)(H,195,247)(H,196,248)(H,197,242)(H,198,235)(H,199,244)(H,200,243)(H,201,252)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H4,164,165,169)(H4,166,167,170)/t84-,85-,86-,87-,88-,89+,90+,91+,92+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-/m0/s1
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| InChIKey |
MGMYBXGRORQQPU-MESOVNGESA-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