General Information of the Compound
| Compound ID |
CP0539116
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| Compound Name |
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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| Structure |
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| Formula |
C39H60N6O7S
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| Molecular Weight |
757.011
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| Canonical SMILES |
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
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| InChI |
InChI=1S/C39H60N6O7S/c1-9-13-29(44-38(51)52-39(5,6)7)35(48)42-30(18-21-53-8)36(49)43-31(23-27-14-11-10-12-15-27)32(46)22-26(4)34(47)45-33(25(2)3)37(50)41-24-28-16-19-40-20-17-28/h10-12,14-17,19-20,25-26,29-33,46H,9,13,18,21-24H2,1-8H3,(H,41,50)(H,42,48)(H,43,49)(H,44,51)(H,45,47)/t26-,29+,30+,31+,32+,33+/m1/s1
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| InChIKey |
VVUJHZKOIHQORZ-VCDNNQQPSA-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