General Information of the Compound
| Compound ID |
CP0415183
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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]-5,5,5-trifluoro-4-(trifluoromethyl)pentanoyl]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 |
C153H224F12N40O43
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| Molecular Weight |
3539.688
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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](CC(C(F)(F)F)C(F)(F)F)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](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C153H224F12N40O43/c1-16-75(10)119(146(246)182-78(13)125(225)189-101(57-84-62-175-89-35-24-23-34-87(84)89)135(235)192-97(53-72(4)5)137(237)202-117(73(6)7)144(244)188-91(36-25-27-49-166)127(227)176-64-111(213)183-90(122(170)222)38-29-51-174-149(171)172)204-138(238)99(54-81-30-19-17-20-31-81)193-132(232)95(45-48-115(218)219)187-131(231)92(37-26-28-50-167)185-124(224)77(12)180-123(223)76(11)181-130(230)94(43-46-110(169)212)184-112(214)65-177-128(228)93(44-47-114(216)217)186-133(233)96(52-71(2)3)191-134(234)98(56-83-39-41-86(211)42-40-83)194-141(241)105(67-206)198-143(243)107(69-208)199-145(245)118(74(8)9)203-140(240)104(61-116(220)221)196-142(242)106(68-207)200-148(248)121(80(15)210)205-139(239)100(55-82-32-21-18-22-33-82)197-147(247)120(79(14)209)201-113(215)66-178-129(229)102(59-108(150(154,155)156)151(157,158)159)195-136(236)103(60-109(152(160,161)162)153(163,164)165)190-126(226)88(168)58-85-63-173-70-179-85/h17-24,30-35,39-42,62-63,70-80,88,90-109,117-121,175,206-211H,16,25-29,36-38,43-61,64-69,166-168H2,1-15H3,(H2,169,212)(H2,170,222)(H,173,179)(H,176,227)(H,177,228)(H,178,229)(H,180,223)(H,181,230)(H,182,246)(H,183,213)(H,184,214)(H,185,224)(H,186,233)(H,187,231)(H,188,244)(H,189,225)(H,190,226)(H,191,234)(H,192,235)(H,193,232)(H,194,241)(H,195,236)(H,196,242)(H,197,247)(H,198,243)(H,199,245)(H,200,248)(H,201,215)(H,202,237)(H,203,240)(H,204,238)(H,205,239)(H,216,217)(H,218,219)(H,220,221)(H4,171,172,174)/t75-,76-,77-,78-,79+,80+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
MPDHKCCXYPNZRH-PLBPPWJTSA-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