General Information of the Compound
| Compound ID |
CP0539702
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C150H223N47O46S
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| Molecular Weight |
3452.784
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(C)(C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C150H223N47O46S/c1-71(2)48-94(129(224)176-93(39-47-244-13)128(223)184-101(56-111(156)207)138(233)196-119(77(10)203)146(241)242)179-133(228)100(54-82-64-168-86-29-15-14-28-84(82)86)183-127(222)92(35-38-110(155)206)177-143(238)116(73(5)6)194-136(231)98(52-80-26-20-43-163-62-80)182-134(229)102(57-113(209)210)185-126(221)91(34-37-109(154)205)172-120(215)74(7)171-123(218)88(31-22-45-166-148(157)158)173-125(220)89(32-23-46-167-149(159)160)192-147(243)150(11,12)197-142(237)104(59-115(213)214)187-130(225)95(49-72(3)4)178-131(226)96(50-78-24-18-41-161-60-78)180-124(219)87(30-16-17-40-151)174-140(235)106(68-199)190-132(227)97(51-79-25-19-42-162-61-79)181-135(230)103(58-114(211)212)186-141(236)107(69-200)191-145(240)118(76(9)202)195-137(232)99(53-81-27-21-44-164-63-81)188-144(239)117(75(8)201)193-112(208)66-169-122(217)90(33-36-108(153)204)175-139(234)105(67-198)189-121(216)85(152)55-83-65-165-70-170-83/h14-15,18-21,24-29,41-44,60-65,70-77,85,87-107,116-119,168,198-203H,16-17,22-23,30-40,45-59,66-69,151-152H2,1-13H3,(H2,153,204)(H2,154,205)(H2,155,206)(H2,156,207)(H,165,170)(H,169,217)(H,171,218)(H,172,215)(H,173,220)(H,174,235)(H,175,234)(H,176,224)(H,177,238)(H,178,226)(H,179,228)(H,180,219)(H,181,230)(H,182,229)(H,183,222)(H,184,223)(H,185,221)(H,186,236)(H,187,225)(H,188,239)(H,189,216)(H,190,227)(H,191,240)(H,192,243)(H,193,208)(H,194,231)(H,195,232)(H,196,233)(H,197,237)(H,209,210)(H,211,212)(H,213,214)(H,241,242)(H4,157,158,166)(H4,159,160,167)/t74-,75+,76+,77+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,116-,117-,118-,119-/m0/s1
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| InChIKey |
JCWRRPIGDLQOPH-KLEFTSBHSA-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