General Information of the Compound
| Compound ID |
CP0432189
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C58H92N14O19S
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| Molecular Weight |
1321.52
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C58H92N14O19S/c1-29(2)22-36(51(84)64-34(48(61)81)18-21-92-7)63-42(74)27-62-57(90)46(30(3)4)70-54(87)37(23-32-14-9-8-10-15-32)66-52(85)38(25-44(77)78)67-53(86)39(26-45(79)80)68-55(88)40(28-73)69-50(83)35(16-11-12-19-59)65-56(89)41-17-13-20-72(41)58(91)47(31(5)6)71-49(82)33(60)24-43(75)76/h8-10,14-15,29-31,33-41,46-47,73H,11-13,16-28,59-60H2,1-7H3,(H2,61,81)(H,62,90)(H,63,74)(H,64,84)(H,65,89)(H,66,85)(H,67,86)(H,68,88)(H,69,83)(H,70,87)(H,71,82)(H,75,76)(H,77,78)(H,79,80)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,46-,47-/m0/s1
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| InChIKey |
SBZOMEDZGHQUEC-YLABWZPDSA-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