General Information of the Compound
| Compound ID |
CP0453540
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| Compound Name |
5-[[(5S)-6-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-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]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C175H272N46O51
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| Molecular Weight |
3836.372
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)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](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C175H272N46O51/c1-17-19-20-21-22-23-24-25-26-27-28-29-36-54-131(230)200-118(172(271)272)60-65-130(229)185-69-40-39-50-112(202-148(247)108(176)79-105-82-184-90-194-105)154(253)203-114(61-66-135(234)235)151(250)192-85-134(233)217-143(99(15)225)170(269)213-123(76-102-46-34-31-35-47-102)162(261)221-144(100(16)226)171(270)216-127(88-223)165(264)212-125(80-138(240)241)163(262)219-141(94(9)10)168(267)215-128(89-224)166(265)214-126(87-222)164(263)211-121(77-103-55-57-106(227)58-56-103)158(257)208-119(73-91(3)4)157(256)204-115(62-67-136(236)237)152(251)191-84-133(232)199-116(59-64-129(177)228)153(252)196-96(12)145(244)195-97(13)146(245)201-113(53-43-72-188-175(182)183)155(254)205-117(63-68-137(238)239)156(255)210-122(75-101-44-32-30-33-45-101)161(260)220-142(95(11)18-2)169(268)197-98(14)147(246)207-124(78-104-81-189-109-49-38-37-48-107(104)109)159(258)209-120(74-92(5)6)160(259)218-140(93(7)8)167(266)206-111(52-42-71-187-174(180)181)150(249)190-83-132(231)198-110(51-41-70-186-173(178)179)149(248)193-86-139(242)243/h30-35,37-38,44-49,55-58,81-82,90-100,108,110-128,140-144,189,222-227H,17-29,36,39-43,50-54,59-80,83-89,176H2,1-16H3,(H2,177,228)(H,184,194)(H,185,229)(H,190,249)(H,191,251)(H,192,250)(H,193,248)(H,195,244)(H,196,252)(H,197,268)(H,198,231)(H,199,232)(H,200,230)(H,201,245)(H,202,247)(H,203,253)(H,204,256)(H,205,254)(H,206,266)(H,207,246)(H,208,257)(H,209,258)(H,210,255)(H,211,263)(H,212,264)(H,213,269)(H,214,265)(H,215,267)(H,216,270)(H,217,233)(H,218,259)(H,219,262)(H,220,260)(H,221,261)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,271,272)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/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-,128-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
VYZGEJHXXVXCQB-PJFQKVCGSA-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