General Information of the Compound
| Compound ID |
CP0638243
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S)-1-amino-22-((S)-2-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20-hexaazadocosan-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-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C162H272N42O55
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| Molecular Weight |
3688.197
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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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=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)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=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/C162H272N42O55/c1-79(2)63-102(187-134(232)87(15)175-131(229)86(14)178-154(252)127(91(19)211)201-150(248)111(75-207)196-146(244)106(67-83(9)10)191-140(238)99(51-56-124(224)225)184-149(247)110(74-206)194-132(230)85(13)174-118(215)53-48-101(160(258)259)180-117(214)46-34-32-30-28-26-24-22-23-25-27-29-31-33-35-47-121(218)219)136(234)171-71-119(216)179-95(41-36-58-169-161(164)165)137(235)189-105(66-82(7)8)145(243)195-109(73-205)148(246)177-88(16)133(231)182-97(49-54-122(220)221)138(236)190-104(65-81(5)6)144(242)192-107(69-94-70-168-78-173-94)147(245)183-98(50-55-123(222)223)139(237)188-103(64-80(3)4)143(241)176-89(17)135(233)198-128(92(20)212)156(254)193-108(68-84(11)12)157(255)203-61-39-44-115(203)151(249)185-96(42-37-59-170-162(166)167)141(239)200-129(93(21)213)155(253)186-100(52-57-125(226)227)142(240)199-126(90(18)210)153(251)172-72-120(217)181-112(76-208)158(256)204-62-40-45-116(204)152(250)197-113(77-209)159(257)202-60-38-43-114(202)130(163)228/h70,78-93,95-116,126-129,205-213H,22-69,71-77H2,1-21H3,(H2,163,228)(H,168,173)(H,171,234)(H,172,251)(H,174,215)(H,175,229)(H,176,241)(H,177,246)(H,178,252)(H,179,216)(H,180,214)(H,181,217)(H,182,231)(H,183,245)(H,184,247)(H,185,249)(H,186,253)(H,187,232)(H,188,237)(H,189,235)(H,190,236)(H,191,238)(H,192,242)(H,193,254)(H,194,230)(H,195,243)(H,196,244)(H,197,250)(H,198,233)(H,199,240)(H,200,239)(H,201,248)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,258,259)(H4,164,165,169)(H4,166,167,170)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-,129-/m0/s1
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| InChIKey |
GOLJNRGKUUHXEF-DTPMAFLSSA-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