General Information of the Compound
| Compound ID |
CP0375807
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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-(hexadecanoylamino)butanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C178H277N47O52
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| Molecular Weight |
3907.451
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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)[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/C178H277N47O52/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-55-133(234)204-120(175(276)277)61-66-132(233)188-70-41-40-51-119(174(274)275)205-136(237)86-193-152(252)112(52-42-71-189-176(181)182)202-134(235)84-194-153(253)113(53-43-72-190-177(183)184)210-169(269)142(94(7)8)222-162(262)122(75-93(5)6)213-161(261)126(79-106-82-192-111-50-39-38-49-109(106)111)211-150(250)100(15)201-171(271)144(96(11)19-2)224-163(263)124(76-103-45-33-31-34-46-103)214-158(258)118(64-69-140(243)244)209-157(257)114(54-44-73-191-178(185)186)206-148(248)98(13)198-147(247)97(12)200-156(256)117(60-65-131(180)232)203-135(236)85-195-155(255)116(63-68-139(241)242)208-159(259)121(74-92(3)4)212-160(260)123(78-105-56-58-108(231)59-57-105)215-166(266)128(88-226)218-168(268)130(90-228)219-170(270)143(95(9)10)223-165(265)127(81-141(245)246)216-167(267)129(89-227)220-173(273)146(102(17)230)225-164(264)125(77-104-47-35-32-36-48-104)217-172(272)145(101(16)229)221-137(238)87-196-154(254)115(62-67-138(239)240)207-149(249)99(14)199-151(251)110(179)80-107-83-187-91-197-107/h31-36,38-39,45-50,56-59,82-83,91-102,110,112-130,142-146,192,226-231H,18-30,37,40-44,51-55,60-81,84-90,179H2,1-17H3,(H2,180,232)(H,187,197)(H,188,233)(H,193,252)(H,194,253)(H,195,255)(H,196,254)(H,198,247)(H,199,251)(H,200,256)(H,201,271)(H,202,235)(H,203,236)(H,204,234)(H,205,237)(H,206,248)(H,207,249)(H,208,259)(H,209,257)(H,210,269)(H,211,250)(H,212,260)(H,213,261)(H,214,258)(H,215,266)(H,216,267)(H,217,272)(H,218,268)(H,219,270)(H,220,273)(H,221,238)(H,222,262)(H,223,265)(H,224,263)(H,225,264)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,274,275)(H,276,277)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/t96-,97-,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-,142-,143-,144-,145-,146-/m0/s1
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| InChIKey |
KBHRBMKPGSFSNP-REGBAANMSA-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