General Information of the Compound
| Compound ID |
CP0447541
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C60H81N13O15S2
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| Molecular Weight |
1288.518
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C60H81N13O15S2/c1-34(2)24-43(55(83)67-41(52(62)80)20-22-89-4)66-49(75)32-64-59(87)48(27-36-14-10-7-11-15-36)73(3)60(88)47(26-35-12-8-6-9-13-35)72-56(84)44(25-37-16-18-39(74)19-17-37)69-58(86)46(30-51(78)79)71-57(85)45(28-38-31-63-33-65-38)70-54(82)42(21-23-90-5)68-53(81)40(61)29-50(76)77/h6-19,31,33-34,40-48,74H,20-30,32,61H2,1-5H3,(H2,62,80)(H,63,65)(H,64,87)(H,66,75)(H,67,83)(H,68,81)(H,69,86)(H,70,82)(H,71,85)(H,72,84)(H,76,77)(H,78,79)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
QJQRWWSEXUEIGW-UILVTTEASA-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