General Information of the Compound
| Compound ID |
CP0639173
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S)-7-((1H-imidazol-5-yl)methyl)-4-((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)-49-((S)-1-((S)-2-((S)-4-carboxy-2-(17-carboxyheptadecanamido)butanamido)propanoyl)pyrrolidine-2-carboxamido)-13-(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43-bis(hydroxymethyl)-10,22,31,46-tetraisobutyl-34-isopropyl-16,37-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaazadopentacontane-1,52-dioic acid
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| Structure |
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| Formula |
C168H280N42O55
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| Molecular Weight |
3768.327
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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]1CCCN1C(=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)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/C168H280N42O55/c1-83(2)69-107(197-160(259)131(89(13)14)202-138(237)92(17)182-161(260)133(95(20)215)206-155(254)115(80-212)200-152(251)111(73-87(9)10)195-145(244)104(54-60-128(229)230)190-157(256)119-47-41-67-209(119)164(263)93(18)183-141(240)101(51-57-125(223)224)184-121(218)49-35-33-31-29-27-25-23-24-26-28-30-32-34-36-50-124(221)222)140(239)177-77-122(219)185-99(43-37-63-175-167(170)171)142(241)193-110(72-86(7)8)151(250)199-114(79-211)154(253)181-90(15)137(236)186-102(52-58-126(225)226)143(242)194-109(71-85(5)6)150(249)196-112(75-98-76-174-82-179-98)153(252)187-103(53-59-127(227)228)144(243)192-108(70-84(3)4)149(248)180-91(16)139(238)203-134(96(21)216)163(262)198-113(74-88(11)12)165(264)210-68-42-48-120(210)158(257)188-100(44-38-64-176-168(172)173)147(246)205-135(97(22)217)162(261)191-106(56-62-130(233)234)148(247)204-132(94(19)214)159(258)178-78-123(220)207-65-40-46-118(207)156(255)189-105(55-61-129(231)232)146(245)201-116(81-213)166(265)208-66-39-45-117(208)136(169)235/h76,82-97,99-120,131-135,211-217H,23-75,77-81H2,1-22H3,(H2,169,235)(H,174,179)(H,177,239)(H,178,258)(H,180,248)(H,181,253)(H,182,260)(H,183,240)(H,184,218)(H,185,219)(H,186,236)(H,187,252)(H,188,257)(H,189,255)(H,190,256)(H,191,261)(H,192,243)(H,193,241)(H,194,242)(H,195,244)(H,196,249)(H,197,259)(H,198,262)(H,199,250)(H,200,251)(H,201,245)(H,202,237)(H,203,238)(H,204,247)(H,205,246)(H,206,254)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,170,171,175)(H4,172,173,176)/t90-,91-,92-,93-,94+,95+,96+,97+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
FBRUYWYHBQGAGM-BTYOLASZSA-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