General Information of the Compound
| Compound ID |
CP0422775
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]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]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C152H226F6N40O45
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| Molecular Weight |
3447.703
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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](CCCCN)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@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1cnc[nH]1)[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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C152H226F6N40O45/c1-16-76(10)120(147(241)175-79(13)126(220)183-103(59-85-63-168-90-35-24-23-34-88(85)90)136(230)186-99(55-73(4)5)138(232)195-118(74(6)7)145(239)182-92(36-25-27-51-159)128(222)169-65-111(206)176-91(123(163)217)38-29-53-167-150(164)165)197-139(233)101(56-82-30-19-17-20-31-82)187-133(227)97(46-50-116(213)214)181-132(226)93(37-26-28-52-160)178-125(219)78(12)173-124(218)77(11)174-131(225)96(43-47-110(162)205)177-112(207)66-170-129(223)94(44-48-114(209)210)179-134(228)98(54-72(2)3)185-135(229)100(58-84-39-41-87(204)42-40-84)188-142(236)106(68-199)191-144(238)108(70-201)192-146(240)119(75(8)9)196-141(235)105(62-117(215)216)189-143(237)107(69-200)193-149(243)122(81(15)203)198-140(234)102(57-83-32-21-18-22-33-83)190-148(242)121(80(14)202)194-113(208)67-171-130(224)95(45-49-115(211)212)180-137(231)104(61-109(151(153,154)155)152(156,157)158)184-127(221)89(161)60-86-64-166-71-172-86/h17-24,30-35,39-42,63-64,71-81,89,91-109,118-122,168,199-204H,16,25-29,36-38,43-62,65-70,159-161H2,1-15H3,(H2,162,205)(H2,163,217)(H,166,172)(H,169,222)(H,170,223)(H,171,224)(H,173,218)(H,174,225)(H,175,241)(H,176,206)(H,177,207)(H,178,219)(H,179,228)(H,180,231)(H,181,226)(H,182,239)(H,183,220)(H,184,221)(H,185,229)(H,186,230)(H,187,227)(H,188,236)(H,189,237)(H,190,242)(H,191,238)(H,192,240)(H,193,243)(H,194,208)(H,195,232)(H,196,235)(H,197,233)(H,198,234)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,164,165,167)/t76-,77-,78-,79-,80+,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
PMBFDMIMPGLUBI-BDKUGTEVSA-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