General Information of the Compound
| Compound ID |
CP0456831
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| Compound Name |
16-[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]-16-oxohexadecanoic acid
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| Structure |
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| Formula |
C180H280N44O56
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| Molecular Weight |
3956.472
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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)CCCCCCCCCCCCCCC(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/C180H280N44O56/c1-18-101(10)148(174(273)201-104(13)153(252)208-128(82-110-85-193-115-48-38-37-47-113(110)115)164(263)210-124(78-98(4)5)165(264)220-146(99(6)7)172(271)207-117(51-42-68-192-179(185)186)156(255)194-87-135(233)202-116(50-41-67-191-178(183)184)155(254)197-90-145(248)249)222-166(265)126(79-107-43-31-29-32-44-107)211-161(260)122(61-65-143(244)245)206-160(259)118(49-39-40-66-188-138(236)94-279-75-74-278-72-70-190-139(237)95-280-76-73-277-71-69-189-134(232)52-35-27-25-23-21-19-20-22-24-26-28-36-53-140(238)239)204-152(251)103(12)199-151(250)102(11)200-159(258)121(58-62-133(182)231)203-136(234)88-195-157(256)119(59-63-141(240)241)205-162(261)123(77-97(2)3)209-163(262)125(81-109-54-56-112(230)57-55-109)212-169(268)130(91-225)215-171(270)132(93-227)216-173(272)147(100(8)9)221-168(267)129(84-144(246)247)213-170(269)131(92-226)217-176(275)150(106(15)229)223-167(266)127(80-108-45-33-30-34-46-108)214-175(274)149(105(14)228)219-137(235)89-196-158(257)120(60-64-142(242)243)218-177(276)180(16,17)224-154(253)114(181)83-111-86-187-96-198-111/h29-34,37-38,43-48,54-57,85-86,96-106,114,116-132,146-150,193,225-230H,18-28,35-36,39-42,49-53,58-84,87-95,181H2,1-17H3,(H2,182,231)(H,187,198)(H,188,236)(H,189,232)(H,190,237)(H,194,255)(H,195,256)(H,196,257)(H,197,254)(H,199,250)(H,200,258)(H,201,273)(H,202,233)(H,203,234)(H,204,251)(H,205,261)(H,206,259)(H,207,271)(H,208,252)(H,209,262)(H,210,263)(H,211,260)(H,212,268)(H,213,269)(H,214,274)(H,215,270)(H,216,272)(H,217,275)(H,218,276)(H,219,235)(H,220,264)(H,221,267)(H,222,265)(H,223,266)(H,224,253)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,183,184,191)(H4,185,186,192)/t101-,102-,103-,104-,105+,106+,114-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
RWBUMSCMZCMBBC-SLKUEGLBSA-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