General Information of the Compound
| Compound ID |
CP0542575
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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-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C154H227N43O48S
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| Molecular Weight |
3480.83
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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](Cc1ccccc1)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](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(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/C154H227N43O48S/c1-73(2)54-98(133(226)176-97(49-53-246-13)132(225)184-105(62-115(160)209)142(235)196-123(79(10)203)150(243)244)179-137(230)104(60-84-66-168-90-31-21-20-30-88(84)90)183-131(224)96(45-48-114(159)208)177-147(240)120(75(5)6)194-140(233)102(56-80-26-16-14-17-27-80)182-138(231)106(63-117(211)212)185-130(223)95(44-47-113(158)207)172-124(217)76(7)171-127(220)92(33-24-51-166-152(161)162)173-129(222)93(34-25-52-167-153(163)164)192-151(245)154(11,12)197-146(239)108(65-119(215)216)187-134(227)99(55-74(3)4)178-135(228)100(58-82-35-39-86(204)40-36-82)180-128(221)91(32-22-23-50-155)174-144(237)110(70-199)190-136(229)101(59-83-37-41-87(205)42-38-83)181-139(232)107(64-118(213)214)186-145(238)111(71-200)191-149(242)122(78(9)202)195-141(234)103(57-81-28-18-15-19-29-81)188-148(241)121(77(8)201)193-116(210)68-169-126(219)94(43-46-112(157)206)175-143(236)109(69-198)189-125(218)89(156)61-85-67-165-72-170-85/h14-21,26-31,35-42,66-67,72-79,89,91-111,120-123,168,198-205H,22-25,32-34,43-65,68-71,155-156H2,1-13H3,(H2,157,206)(H2,158,207)(H2,159,208)(H2,160,209)(H,165,170)(H,169,219)(H,171,220)(H,172,217)(H,173,222)(H,174,237)(H,175,236)(H,176,226)(H,177,240)(H,178,228)(H,179,230)(H,180,221)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,238)(H,187,227)(H,188,241)(H,189,218)(H,190,229)(H,191,242)(H,192,245)(H,193,210)(H,194,233)(H,195,234)(H,196,235)(H,197,239)(H,211,212)(H,213,214)(H,215,216)(H,243,244)(H4,161,162,166)(H4,163,164,167)/t76-,77+,78+,79+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1
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| InChIKey |
CEXXENIHCKYMNF-CVHHCQKMSA-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