General Information of the Compound
| Compound ID |
CP0122412
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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)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(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]-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]amino]-2-oxoethyl]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-[[(1S,2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]cyclopentanecarbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C152H230N40O45
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| Molecular Weight |
3337.747
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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]1CCC[C@@H]1NC(=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/C152H230N40O45/c1-16-78(10)122(149(235)169-81(13)128(214)178-107(62-87-65-162-93-37-24-23-35-90(87)93)139(225)180-103(58-75(4)5)140(226)189-120(76(6)7)147(233)177-96(38-25-27-54-153)131(217)163-67-113(200)170-95(125(157)211)41-30-56-161-152(158)159)191-141(227)105(59-84-31-19-17-20-32-84)181-136(222)101(49-53-118(207)208)176-135(221)97(39-26-28-55-154)173-127(213)80(12)167-126(212)79(11)168-134(220)100(46-50-112(156)199)171-114(201)68-164-133(219)99(48-52-117(205)206)175-137(223)102(57-74(2)3)179-138(224)104(61-86-42-44-89(198)45-43-86)182-144(230)109(70-193)185-146(232)111(72-195)186-148(234)121(77(8)9)190-143(229)108(64-119(209)210)183-145(231)110(71-194)187-151(237)124(83(15)197)192-142(228)106(60-85-33-21-18-22-34-85)184-150(236)123(82(14)196)188-115(202)69-165-132(218)98(47-51-116(203)204)174-129(215)91-36-29-40-94(91)172-130(216)92(155)63-88-66-160-73-166-88/h17-24,31-35,37,42-45,65-66,73-83,91-92,94-111,120-124,162,193-198H,16,25-30,36,38-41,46-64,67-72,153-155H2,1-15H3,(H2,156,199)(H2,157,211)(H,160,166)(H,163,217)(H,164,219)(H,165,218)(H,167,212)(H,168,220)(H,169,235)(H,170,200)(H,171,201)(H,172,216)(H,173,213)(H,174,215)(H,175,223)(H,176,221)(H,177,233)(H,178,214)(H,179,224)(H,180,225)(H,181,222)(H,182,230)(H,183,231)(H,184,236)(H,185,232)(H,186,234)(H,187,237)(H,188,202)(H,189,226)(H,190,229)(H,191,227)(H,192,228)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H4,158,159,161)/t78-,79-,80-,81-,82+,83+,91-,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
GLMRUSHASPIVOE-ROMGDTQASA-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