General Information of the Compound
| Compound ID |
CP0411465
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[2-[2-[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C180H282N44O54
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| Molecular Weight |
3926.49
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C180H282N44O54/c1-19-21-22-23-24-25-26-27-28-29-30-31-38-54-135(232)189-70-72-275-74-77-278-96-140(237)190-71-73-276-75-76-277-95-139(236)188-67-42-41-51-119(160(257)206-123(62-66-143(242)243)161(258)211-127(80-108-45-34-32-35-46-108)166(263)222-148(102(11)20-2)174(271)201-105(14)153(250)208-129(83-111-86-193-116-50-40-39-49-114(111)116)164(261)210-125(79-99(5)6)165(262)220-146(100(7)8)172(269)207-118(53-44-69-192-179(185)186)156(253)194-88-136(233)202-117(52-43-68-191-178(183)184)155(252)197-91-145(246)247)204-152(249)104(13)199-151(248)103(12)200-159(256)122(59-63-134(182)231)203-137(234)89-195-157(254)120(60-64-141(238)239)205-162(259)124(78-98(3)4)209-163(260)126(82-110-55-57-113(230)58-56-110)212-169(266)131(92-225)215-171(268)133(94-227)216-173(270)147(101(9)10)221-168(265)130(85-144(244)245)213-170(267)132(93-226)217-176(273)150(107(16)229)223-167(264)128(81-109-47-36-33-37-48-109)214-175(272)149(106(15)228)219-138(235)90-196-158(255)121(61-65-142(240)241)218-177(274)180(17,18)224-154(251)115(181)84-112-87-187-97-198-112/h32-37,39-40,45-50,55-58,86-87,97-107,115,117-133,146-150,193,225-230H,19-31,38,41-44,51-54,59-85,88-96,181H2,1-18H3,(H2,182,231)(H,187,198)(H,188,236)(H,189,232)(H,190,237)(H,194,253)(H,195,254)(H,196,255)(H,197,252)(H,199,248)(H,200,256)(H,201,271)(H,202,233)(H,203,234)(H,204,249)(H,205,259)(H,206,257)(H,207,269)(H,208,250)(H,209,260)(H,210,261)(H,211,258)(H,212,266)(H,213,267)(H,214,272)(H,215,268)(H,216,270)(H,217,273)(H,218,274)(H,219,235)(H,220,262)(H,221,265)(H,222,263)(H,223,264)(H,224,251)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H4,183,184,191)(H4,185,186,192)/t102-,103-,104-,105-,106+,107+,115-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
WSKPQZOYNKICGR-PBVIHMSXSA-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