General Information of the Compound
| Compound ID |
CP0403992
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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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]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-(octadecanoylamino)butanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C180H281N47O52
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| Molecular Weight |
3935.505
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=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)[C@H](C)NC(=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/C180H281N47O52/c1-18-20-21-22-23-24-25-26-27-28-29-30-31-32-39-57-135(236)206-122(177(278)279)63-68-134(235)190-72-43-42-53-121(176(276)277)207-138(239)88-195-154(254)114(54-44-73-191-178(183)184)204-136(237)86-196-155(255)115(55-45-74-192-179(185)186)212-171(271)144(96(7)8)224-164(264)124(77-95(5)6)215-163(263)128(81-108-84-194-113-52-41-40-51-111(108)113)213-152(252)102(15)203-173(273)146(98(11)19-2)226-165(265)126(78-105-47-35-33-36-48-105)216-160(260)120(66-71-142(245)246)211-159(259)116(56-46-75-193-180(187)188)208-150(250)100(13)200-149(249)99(12)202-158(258)119(62-67-133(182)234)205-137(238)87-197-157(257)118(65-70-141(243)244)210-161(261)123(76-94(3)4)214-162(262)125(80-107-58-60-110(233)61-59-107)217-168(268)130(90-228)220-170(270)132(92-230)221-172(272)145(97(9)10)225-167(267)129(83-143(247)248)218-169(269)131(91-229)222-175(275)148(104(17)232)227-166(266)127(79-106-49-37-34-38-50-106)219-174(274)147(103(16)231)223-139(240)89-198-156(256)117(64-69-140(241)242)209-151(251)101(14)201-153(253)112(181)82-109-85-189-93-199-109/h33-38,40-41,47-52,58-61,84-85,93-104,112,114-132,144-148,194,228-233H,18-32,39,42-46,53-57,62-83,86-92,181H2,1-17H3,(H2,182,234)(H,189,199)(H,190,235)(H,195,254)(H,196,255)(H,197,257)(H,198,256)(H,200,249)(H,201,253)(H,202,258)(H,203,273)(H,204,237)(H,205,238)(H,206,236)(H,207,239)(H,208,250)(H,209,251)(H,210,261)(H,211,259)(H,212,271)(H,213,252)(H,214,262)(H,215,263)(H,216,260)(H,217,268)(H,218,269)(H,219,274)(H,220,270)(H,221,272)(H,222,275)(H,223,240)(H,224,264)(H,225,267)(H,226,265)(H,227,266)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,276,277)(H,278,279)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t98-,99-,100-,101-,102-,103+,104+,112-,114-,115-,116-,117-,118-,119-,120-,121?,122?,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,144-,145-,146-,147-,148-/m0/s1
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| InChIKey |
BKRINMBUPPRXMC-OPKCTDIQSA-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