General Information of the Compound
| Compound ID |
CP0382189
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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-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C173H267N43O51
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| Molecular Weight |
3765.289
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@H](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](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)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)C(O)=O
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| InChI |
InChI=1S/C173H267N43O51/c1-19-21-22-23-24-25-26-27-28-29-30-31-38-54-129(225)195-116(169(265)266)60-65-128(224)181-69-42-41-51-111(152(248)198-115(63-68-135(233)234)153(249)203-120(74-100-45-34-32-35-46-100)158(254)214-140(94(11)20-2)166(262)192-97(14)145(241)200-122(77-103-80-184-108-50-40-39-49-106(103)108)156(252)202-118(73-91(5)6)157(253)212-138(92(7)8)164(260)199-110(53-44-71-183-172(178)179)148(244)185-82-130(226)193-109(52-43-70-182-171(176)177)147(243)188-85-137(237)238)196-144(240)96(13)190-143(239)95(12)191-151(247)114(59-64-127(175)223)194-131(227)83-186-149(245)112(61-66-133(229)230)197-154(250)117(72-90(3)4)201-155(251)119(76-102-55-57-105(222)58-56-102)204-161(257)124(86-217)207-163(259)126(88-219)208-165(261)139(93(9)10)213-160(256)123(79-136(235)236)205-162(258)125(87-218)209-168(264)142(99(16)221)215-159(255)121(75-101-47-36-33-37-48-101)206-167(263)141(98(15)220)211-132(228)84-187-150(246)113(62-67-134(231)232)210-170(267)173(17,18)216-146(242)107(174)78-104-81-180-89-189-104/h32-37,39-40,45-50,55-58,80-81,89-99,107,109-126,138-142,184,217-222H,19-31,38,41-44,51-54,59-79,82-88,174H2,1-18H3,(H2,175,223)(H,180,189)(H,181,224)(H,185,244)(H,186,245)(H,187,246)(H,188,243)(H,190,239)(H,191,247)(H,192,262)(H,193,226)(H,194,227)(H,195,225)(H,196,240)(H,197,250)(H,198,248)(H,199,260)(H,200,241)(H,201,251)(H,202,252)(H,203,249)(H,204,257)(H,205,258)(H,206,263)(H,207,259)(H,208,261)(H,209,264)(H,210,267)(H,211,228)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,216,242)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,265,266)(H4,176,177,182)(H4,178,179,183)/t94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
POELRESZHSIYML-JSVOGIFXSA-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