General Information of the Compound
| Compound ID |
CP0486896
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| Compound Name |
(4S)-5-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)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]-4-carboxy-1-oxobutan-2-yl]carbamoyl]-2-(3-amino-3-oxopropyl)-5,8-dimethyl-3,6,9,17,22-pentaoxo-1,4,7,10,16-pentazacyclodocos-20-yl]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-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C154H231N41O47
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| Molecular Weight |
3408.782
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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]1CCCCNC(=O)CC[C@@H](CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)NC(=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)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[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(=O)NCC(N)=O
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| InChI |
InChI=1S/C154H231N41O47/c1-16-79(10)125(151(240)172-82(13)130(219)181-107(61-88-65-164-94-35-24-23-34-92(88)94)141(230)183-103(57-76(4)5)142(231)192-123(77(6)7)149(238)180-96(36-25-27-53-155)133(222)167-69-117(207)175-95(38-29-55-163-154(159)160)132(221)165-67-113(158)203)194-143(232)105(58-85-30-19-17-20-31-85)184-138(227)101(47-52-121(213)214)178-137(226)97-37-26-28-54-162-114(204)49-41-89(63-115(205)174-99(44-48-112(157)202)135(224)171-80(11)128(217)170-81(12)129(218)177-97)173-136(225)100(46-51-120(211)212)179-139(228)102(56-75(2)3)182-140(229)104(60-87-39-42-91(201)43-40-87)185-146(235)109(71-196)188-148(237)111(73-198)189-150(239)124(78(8)9)193-145(234)108(64-122(215)216)186-147(236)110(72-197)190-153(242)127(84(15)200)195-144(233)106(59-86-32-21-18-22-33-86)187-152(241)126(83(14)199)191-118(208)70-168-134(223)98(45-50-119(209)210)176-116(206)68-166-131(220)93(156)62-90-66-161-74-169-90/h17-24,30-35,39-40,42-43,65-66,74-84,89,93,95-111,123-127,164,196-201H,16,25-29,36-38,41,44-64,67-73,155-156H2,1-15H3,(H2,157,202)(H2,158,203)(H,161,169)(H,162,204)(H,165,221)(H,166,220)(H,167,222)(H,168,223)(H,170,217)(H,171,224)(H,172,240)(H,173,225)(H,174,205)(H,175,207)(H,176,206)(H,177,218)(H,178,226)(H,179,228)(H,180,238)(H,181,219)(H,182,229)(H,183,230)(H,184,227)(H,185,235)(H,186,236)(H,187,241)(H,188,237)(H,189,239)(H,190,242)(H,191,208)(H,192,231)(H,193,234)(H,194,232)(H,195,233)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,159,160,163)/t79-,80-,81-,82-,83-,84-,89-,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
NIKFAZMDAGYKFA-QBSVINGGSA-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