General Information of the Compound
| Compound ID |
CP0430350
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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-(hexadecanoylamino)butanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C180H279N47O54
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| Molecular Weight |
3965.487
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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/C180H279N47O54/c1-17-19-20-21-22-23-24-25-26-27-28-29-36-54-134(236)206-121(177(280)281)60-66-133(235)190-71-40-39-50-120(176(278)279)212-159(261)118(63-69-141(245)246)209-157(259)113(52-42-73-192-179(185)186)203-136(238)86-196-153(255)112(51-41-72-191-178(183)184)211-171(273)144(95(7)8)224-164(266)123(76-94(5)6)215-163(265)127(80-106-83-194-111-49-38-37-48-109(106)111)213-151(253)100(14)202-173(275)146(97(11)18-2)226-165(267)125(77-103-44-32-30-33-45-103)216-160(262)119(64-70-142(247)248)210-158(260)114(53-43-74-193-180(187)188)207-150(252)99(13)200-149(251)98(12)201-156(258)117(59-65-132(182)234)205-137(239)87-197-155(257)116(62-68-140(243)244)208-161(263)122(75-93(3)4)214-162(264)124(79-105-55-57-108(233)58-56-105)217-168(270)129(89-228)220-170(272)131(91-230)221-172(274)145(96(9)10)225-167(269)128(82-143(249)250)218-169(271)130(90-229)222-175(277)148(102(16)232)227-166(268)126(78-104-46-34-31-35-47-104)219-174(276)147(101(15)231)223-138(240)88-198-154(256)115(61-67-139(241)242)204-135(237)85-195-152(254)110(181)81-107-84-189-92-199-107/h30-35,37-38,44-49,55-58,83-84,92-102,110,112-131,144-148,194,228-233H,17-29,36,39-43,50-54,59-82,85-91,181H2,1-16H3,(H2,182,234)(H,189,199)(H,190,235)(H,195,254)(H,196,255)(H,197,257)(H,198,256)(H,200,251)(H,201,258)(H,202,275)(H,203,238)(H,204,237)(H,205,239)(H,206,236)(H,207,252)(H,208,263)(H,209,259)(H,210,260)(H,211,273)(H,212,261)(H,213,253)(H,214,264)(H,215,265)(H,216,262)(H,217,270)(H,218,271)(H,219,276)(H,220,272)(H,221,274)(H,222,277)(H,223,240)(H,224,266)(H,225,269)(H,226,267)(H,227,268)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,278,279)(H,280,281)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t97-,98-,99-,100-,101+,102+,110-,112-,113-,114-,115-,116-,117-,118-,119-,120?,121?,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,144-,145-,146-,147-,148-/m0/s1
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| InChIKey |
ZOGUIXYJIFUUEB-HWHFHWCESA-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