General Information of the Compound
| Compound ID |
CP0432188
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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-(1H-indol-3-yl)-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 |
C62H82N14O14S2
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| Molecular Weight |
1311.556
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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](Cc1c[nH]c2ccccc12)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/C62H82N14O14S2/c1-35(2)24-45(57(85)70-43(54(64)82)20-22-91-4)69-51(77)33-67-61(89)50(26-37-16-10-7-11-17-37)76(3)62(90)49(25-36-14-8-6-9-15-36)75-58(86)46(27-38-31-66-42-19-13-12-18-40(38)42)72-60(88)48(30-53(80)81)74-59(87)47(28-39-32-65-34-68-39)73-56(84)44(21-23-92-5)71-55(83)41(63)29-52(78)79/h6-19,31-32,34-35,41,43-50,66H,20-30,33,63H2,1-5H3,(H2,64,82)(H,65,68)(H,67,89)(H,69,77)(H,70,85)(H,71,83)(H,72,88)(H,73,84)(H,74,87)(H,75,86)(H,78,79)(H,80,81)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
KAPHOVBJPMIWKZ-INXYWQKQSA-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