General Information of the Compound
| Compound ID |
CP0345635
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| Compound Name |
16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(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-[[(2S)-1-[[(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]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
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| Structure |
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| Formula |
C185H287N45O59
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| Molecular Weight |
4085.587
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(O)=O)C(O)=O)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](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/C185H287N45O59/c1-18-103(10)152(178(280)206-106(13)157(259)214-131(84-112-87-198-117-48-38-37-47-115(112)117)168(270)216-127(80-100(4)5)169(271)226-150(101(6)7)176(278)213-119(51-42-70-197-184(190)191)160(262)199-89-139(240)207-118(50-41-69-196-183(188)189)159(261)202-92-149(255)256)228-170(272)129(81-109-43-31-29-32-44-109)217-165(267)124(62-67-147(251)252)212-164(266)120(49-39-40-68-193-142(243)96-288-77-76-287-74-72-195-143(244)97-289-78-75-286-73-71-194-137(238)64-59-125(181(283)284)209-138(239)52-35-27-25-23-21-19-20-22-24-26-28-36-53-144(245)246)210-156(258)105(12)204-155(257)104(11)205-163(265)123(58-63-136(187)237)208-140(241)90-200-161(263)121(60-65-145(247)248)211-166(268)126(79-99(2)3)215-167(269)128(83-111-54-56-114(236)57-55-111)218-173(275)133(93-231)221-175(277)135(95-233)222-177(279)151(102(8)9)227-172(274)132(86-148(253)254)219-174(276)134(94-232)223-180(282)154(108(15)235)229-171(273)130(82-110-45-33-30-34-46-110)220-179(281)153(107(14)234)225-141(242)91-201-162(264)122(61-66-146(249)250)224-182(285)185(16,17)230-158(260)116(186)85-113-88-192-98-203-113/h29-34,37-38,43-48,54-57,87-88,98-108,116,118-135,150-154,198,231-236H,18-28,35-36,39-42,49-53,58-86,89-97,186H2,1-17H3,(H2,187,237)(H,192,203)(H,193,243)(H,194,238)(H,195,244)(H,199,262)(H,200,263)(H,201,264)(H,202,261)(H,204,257)(H,205,265)(H,206,280)(H,207,240)(H,208,241)(H,209,239)(H,210,258)(H,211,268)(H,212,266)(H,213,278)(H,214,259)(H,215,269)(H,216,270)(H,217,267)(H,218,275)(H,219,276)(H,220,281)(H,221,277)(H,222,279)(H,223,282)(H,224,285)(H,225,242)(H,226,271)(H,227,274)(H,228,272)(H,229,273)(H,230,260)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,283,284)(H4,188,189,196)(H4,190,191,197)/t103-,104-,105-,106-,107+,108+,116-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
YSWALWHAZVZBLP-ZPARPCIESA-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