General Information of the Compound
| Compound ID |
CP0559413
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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-(tetradecanoylamino)butanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C176H273N47O52
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| Molecular Weight |
3879.397
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| Canonical SMILES |
CCCCCCCCCCCCCC(=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/C176H273N47O52/c1-18-20-21-22-23-24-25-26-27-28-35-53-131(232)202-118(173(274)275)59-64-130(231)186-68-39-38-49-117(172(272)273)203-134(235)84-191-150(250)110(50-40-69-187-174(179)180)200-132(233)82-192-151(251)111(51-41-70-188-175(181)182)208-167(267)140(92(7)8)220-160(260)120(73-91(5)6)211-159(259)124(77-104-80-190-109-48-37-36-47-107(104)109)209-148(248)98(15)199-169(269)142(94(11)19-2)222-161(261)122(74-101-43-31-29-32-44-101)212-156(256)116(62-67-138(241)242)207-155(255)112(52-42-71-189-176(183)184)204-146(246)96(13)196-145(245)95(12)198-154(254)115(58-63-129(178)230)201-133(234)83-193-153(253)114(61-66-137(239)240)206-157(257)119(72-90(3)4)210-158(258)121(76-103-54-56-106(229)57-55-103)213-164(264)126(86-224)216-166(266)128(88-226)217-168(268)141(93(9)10)221-163(263)125(79-139(243)244)214-165(265)127(87-225)218-171(271)144(100(17)228)223-162(262)123(75-102-45-33-30-34-46-102)215-170(270)143(99(16)227)219-135(236)85-194-152(252)113(60-65-136(237)238)205-147(247)97(14)197-149(249)108(177)78-105-81-185-89-195-105/h29-34,36-37,43-48,54-57,80-81,89-100,108,110-128,140-144,190,224-229H,18-28,35,38-42,49-53,58-79,82-88,177H2,1-17H3,(H2,178,230)(H,185,195)(H,186,231)(H,191,250)(H,192,251)(H,193,253)(H,194,252)(H,196,245)(H,197,249)(H,198,254)(H,199,269)(H,200,233)(H,201,234)(H,202,232)(H,203,235)(H,204,246)(H,205,247)(H,206,257)(H,207,255)(H,208,267)(H,209,248)(H,210,258)(H,211,259)(H,212,256)(H,213,264)(H,214,265)(H,215,270)(H,216,266)(H,217,268)(H,218,271)(H,219,236)(H,220,260)(H,221,263)(H,222,261)(H,223,262)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,272,273)(H,274,275)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t94-,95-,96-,97-,98-,99+,100+,108-,110-,111-,112-,113-,114-,115-,116-,117?,118?,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
WFIYQXWIZWZNSR-SFSBMMPMSA-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