General Information of the Compound
| Compound ID |
CP0374909
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| Compound Name |
(2R)-5-[[(5S)-5-[[(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]-2-methylpropanoyl]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]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-[(18-amino-18-oxooctadecanoyl)amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C175H270N44O52
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| Molecular Weight |
3822.341
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(N)=O)C(O)=O)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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C175H270N44O52/c1-18-95(10)142(168(266)195-98(13)147(245)203-123(78-104-81-187-109-50-40-39-49-107(104)109)158(256)205-119(74-92(4)5)159(257)215-140(93(6)7)166(264)202-111(53-44-72-186-174(181)182)150(248)188-83-132(230)196-110(52-43-71-185-173(179)180)149(247)191-86-139(241)242)217-160(258)121(75-101-45-33-31-34-46-101)206-155(253)116(64-69-137(237)238)201-154(252)112(51-41-42-70-184-130(228)66-61-117(171(269)270)198-131(229)55-38-30-28-26-24-22-20-19-21-23-25-27-29-37-54-128(177)226)199-146(244)97(12)193-145(243)96(11)194-153(251)115(60-65-129(178)227)197-133(231)84-189-151(249)113(62-67-135(233)234)200-156(254)118(73-91(2)3)204-157(255)120(77-103-56-58-106(225)59-57-103)207-163(261)125(87-220)210-165(263)127(89-222)211-167(265)141(94(8)9)216-162(260)124(80-138(239)240)208-164(262)126(88-221)212-170(268)144(100(15)224)218-161(259)122(76-102-47-35-32-36-48-102)209-169(267)143(99(14)223)214-134(232)85-190-152(250)114(63-68-136(235)236)213-172(271)175(16,17)219-148(246)108(176)79-105-82-183-90-192-105/h31-36,39-40,45-50,56-59,81-82,90-100,108,110-127,140-144,187,220-225H,18-30,37-38,41-44,51-55,60-80,83-89,176H2,1-17H3,(H2,177,226)(H2,178,227)(H,183,192)(H,184,228)(H,188,248)(H,189,249)(H,190,250)(H,191,247)(H,193,243)(H,194,251)(H,195,266)(H,196,230)(H,197,231)(H,198,229)(H,199,244)(H,200,254)(H,201,252)(H,202,264)(H,203,245)(H,204,255)(H,205,256)(H,206,253)(H,207,261)(H,208,262)(H,209,267)(H,210,263)(H,211,265)(H,212,268)(H,213,271)(H,214,232)(H,215,257)(H,216,260)(H,217,258)(H,218,259)(H,219,246)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,269,270)(H4,179,180,185)(H4,181,182,186)/t95-,96-,97-,98-,99+,100+,108-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
INTAQLBOCABJKM-VGBMHPMUSA-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