General Information of the Compound
| Compound ID |
CP0449886
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| Compound Name |
2-[[(2S)-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]-4-carboxybutanoyl]amino]-6-[[4-carboxy-4-(octadecanoylamino)butanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C182H283N47O54
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| Molecular Weight |
3993.541
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)[C@H](CCC(O)=O)NC(=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/C182H283N47O54/c1-17-19-20-21-22-23-24-25-26-27-28-29-30-31-38-56-136(238)208-123(179(282)283)62-68-135(237)192-73-42-41-52-122(178(280)281)214-161(263)120(65-71-143(247)248)211-159(261)115(54-44-75-194-181(187)188)205-138(240)88-198-155(257)114(53-43-74-193-180(185)186)213-173(275)146(97(7)8)226-166(268)125(78-96(5)6)217-165(267)129(82-108-85-196-113-51-40-39-50-111(108)113)215-153(255)102(14)204-175(277)148(99(11)18-2)228-167(269)127(79-105-46-34-32-35-47-105)218-162(264)121(66-72-144(249)250)212-160(262)116(55-45-76-195-182(189)190)209-152(254)101(13)202-151(253)100(12)203-158(260)119(61-67-134(184)236)207-139(241)89-199-157(259)118(64-70-142(245)246)210-163(265)124(77-95(3)4)216-164(266)126(81-107-57-59-110(235)60-58-107)219-170(272)131(91-230)222-172(274)133(93-232)223-174(276)147(98(9)10)227-169(271)130(84-145(251)252)220-171(273)132(92-231)224-177(279)150(104(16)234)229-168(270)128(80-106-48-36-33-37-49-106)221-176(278)149(103(15)233)225-140(242)90-200-156(258)117(63-69-141(243)244)206-137(239)87-197-154(256)112(183)83-109-86-191-94-201-109/h32-37,39-40,46-51,57-60,85-86,94-104,112,114-133,146-150,196,230-235H,17-31,38,41-45,52-56,61-84,87-93,183H2,1-16H3,(H2,184,236)(H,191,201)(H,192,237)(H,197,256)(H,198,257)(H,199,259)(H,200,258)(H,202,253)(H,203,260)(H,204,277)(H,205,240)(H,206,239)(H,207,241)(H,208,238)(H,209,254)(H,210,265)(H,211,261)(H,212,262)(H,213,275)(H,214,263)(H,215,255)(H,216,266)(H,217,267)(H,218,264)(H,219,272)(H,220,273)(H,221,278)(H,222,274)(H,223,276)(H,224,279)(H,225,242)(H,226,268)(H,227,271)(H,228,269)(H,229,270)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,280,281)(H,282,283)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t99-,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-,133-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
OBYDFHNDLPKIHP-CPSAFKBDSA-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