General Information of the Compound
| Compound ID |
CP0539056
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,19S)-11-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-8-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C158H236N42O47
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| Molecular Weight |
3475.873
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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)[C@@H]1CCC(=O)NCCCC[C@H](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](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C158H236N42O47/c1-16-81(10)127(155(245)185-99-40-27-30-58-167-118(209)67-111(136(226)172-72-119(210)177-96(41-31-59-168-158(163)164)134(224)170-71-116(162)207)193-153(243)125(79(6)7)197-147(237)106(61-78(4)5)187-146(236)110(190-140(99)230)65-90-69-169-95-37-24-23-36-93(90)95)199-148(238)108(62-87-32-19-17-20-33-87)189-143(233)104(50-55-123(216)217)183-138(228)97(38-25-28-56-159)178-131(221)83(12)174-130(220)82(11)176-137(227)101(46-51-115(161)206)181-141(231)102-47-52-117(208)166-57-29-26-39-98(139(229)188-107(64-89-42-44-92(205)45-43-89)145(235)186-105(60-77(2)3)144(234)184-103(142(232)182-102)49-54-122(214)215)180-151(241)113(74-201)194-154(244)126(80(8)9)198-150(240)112(68-124(218)219)191-152(242)114(75-202)195-157(247)129(86(15)204)200-149(239)109(63-88-34-21-18-22-35-88)192-156(246)128(85(14)203)196-120(211)73-171-135(225)100(48-53-121(212)213)179-132(222)84(13)175-133(223)94(160)66-91-70-165-76-173-91/h17-24,32-37,42-45,69-70,76-86,94,96-114,125-129,169,201-205H,16,25-31,38-41,46-68,71-75,159-160H2,1-15H3,(H2,161,206)(H2,162,207)(H,165,173)(H,166,208)(H,167,209)(H,170,224)(H,171,225)(H,172,226)(H,174,220)(H,175,223)(H,176,227)(H,177,210)(H,178,221)(H,179,222)(H,180,241)(H,181,231)(H,182,232)(H,183,228)(H,184,234)(H,185,245)(H,186,235)(H,187,236)(H,188,229)(H,189,233)(H,190,230)(H,191,242)(H,192,246)(H,193,243)(H,194,244)(H,195,247)(H,196,211)(H,197,237)(H,198,240)(H,199,238)(H,200,239)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,163,164,168)/t81-,82-,83-,84-,85+,86+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
GNJNBXVAJANKCV-CJMJYQPKSA-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