General Information of the Compound
| Compound ID |
CP0551464
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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-pyridin-4-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-pyridin-4-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-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C152H225N45O46S
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| Molecular Weight |
3450.808
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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](Cc1ccncc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccncc1)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/C152H225N45O46S/c1-73(2)54-96(131(224)176-95(45-53-244-13)130(223)184-103(62-113(158)207)140(233)196-121(79(10)203)148(241)242)179-135(228)102(60-84-66-168-88-31-21-20-30-86(84)88)183-129(222)94(37-40-112(157)206)177-145(238)118(75(5)6)194-138(231)100(56-80-26-16-14-17-27-80)182-136(229)104(63-115(209)210)185-128(221)93(36-39-111(156)205)172-122(215)76(7)171-125(218)90(33-24-47-166-150(159)160)173-127(220)91(34-25-48-167-151(161)162)192-149(243)152(11,12)197-144(237)106(65-117(213)214)187-132(225)97(55-74(3)4)178-133(226)98(58-82-41-49-163-50-42-82)180-126(219)89(32-22-23-46-153)174-142(235)108(70-199)190-134(227)99(59-83-43-51-164-52-44-83)181-137(230)105(64-116(211)212)186-143(236)109(71-200)191-147(240)120(78(9)202)195-139(232)101(57-81-28-18-15-19-29-81)188-146(239)119(77(8)201)193-114(208)68-169-124(217)92(35-38-110(155)204)175-141(234)107(69-198)189-123(216)87(154)61-85-67-165-72-170-85/h14-21,26-31,41-44,49-52,66-67,72-79,87,89-109,118-121,168,198-203H,22-25,32-40,45-48,53-65,68-71,153-154H2,1-13H3,(H2,155,204)(H2,156,205)(H2,157,206)(H2,158,207)(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)(H4,159,160,166)(H4,161,162,167)/t76-,77+,78+,79+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-/m0/s1
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| InChIKey |
PKCKLTULFGTCMF-AHHJYCKTSA-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