General Information of the Compound
| Compound ID |
CP0533850
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| Compound Name |
N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
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| Structure |
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| Formula |
C40H52N12O6
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| Molecular Weight |
796.934
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C40H52N12O6/c1-24(2)19-32(50-40(58)52-51-38(57)33(20-25-11-5-4-6-12-25)49-35(54)26-13-9-17-44-22-26)37(56)47-30(16-10-18-45-39(42)43-3)36(55)48-31(34(41)53)21-27-23-46-29-15-8-7-14-28(27)29/h4-9,11-15,17,22-24,30-33,46H,10,16,18-21H2,1-3H3,(H2,41,53)(H,47,56)(H,48,55)(H,49,54)(H,51,57)(H3,42,43,45)(H2,50,52,58)/t30-,31-,32-,33-/m0/s1
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| InChIKey |
IQMPEKUVHBNZMO-YRCZKMHPSA-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