General Information of the Compound
| Compound ID |
CP0409084
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| Compound Name |
2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(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]acetyl]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]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-6-[[4-carboxy-4-(hexadecanoylamino)butanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C177H275N47O52
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| Molecular Weight |
3893.424
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)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)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C177H275N47O52/c1-17-19-20-21-22-23-24-25-26-27-28-29-36-54-132(233)204-119(174(275)276)60-65-131(232)187-69-40-39-50-118(173(273)274)205-136(237)86-193-151(251)111(51-41-70-188-175(180)181)201-134(235)84-194-152(252)112(52-42-71-189-176(182)183)209-168(268)142(94(7)8)221-161(261)121(74-93(5)6)212-160(260)125(78-105-81-191-110-49-38-37-48-108(105)110)210-149(249)99(14)200-170(270)144(96(11)18-2)223-162(262)123(75-102-44-32-30-33-45-102)213-157(257)117(63-68-140(243)244)208-156(256)113(53-43-72-190-177(184)185)206-148(248)98(13)198-147(247)97(12)199-155(255)116(59-64-130(179)231)203-135(236)85-195-154(254)115(62-67-139(241)242)207-158(258)120(73-92(3)4)211-159(259)122(77-104-55-57-107(230)58-56-104)214-165(265)127(88-225)217-167(267)129(90-227)218-169(269)143(95(9)10)222-164(264)126(80-141(245)246)215-166(266)128(89-226)219-172(272)146(101(16)229)224-163(263)124(76-103-46-34-31-35-47-103)216-171(271)145(100(15)228)220-137(238)87-196-153(253)114(61-66-138(239)240)202-133(234)83-192-150(250)109(178)79-106-82-186-91-197-106/h30-35,37-38,44-49,55-58,81-82,91-101,109,111-129,142-146,191,225-230H,17-29,36,39-43,50-54,59-80,83-90,178H2,1-16H3,(H2,179,231)(H,186,197)(H,187,232)(H,192,250)(H,193,251)(H,194,252)(H,195,254)(H,196,253)(H,198,247)(H,199,255)(H,200,270)(H,201,235)(H,202,234)(H,203,236)(H,204,233)(H,205,237)(H,206,248)(H,207,258)(H,208,256)(H,209,268)(H,210,249)(H,211,259)(H,212,260)(H,213,257)(H,214,265)(H,215,266)(H,216,271)(H,217,267)(H,218,269)(H,219,272)(H,220,238)(H,221,261)(H,222,264)(H,223,262)(H,224,263)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,273,274)(H,275,276)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t96-,97-,98-,99-,100+,101+,109-,111-,112-,113-,114-,115-,116-,117-,118?,119?,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,142-,143-,144-,145-,146-/m0/s1
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| InChIKey |
PHNXIHQYAMOXBF-VLPBJGJZSA-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