General Information of the Compound
| Compound ID |
CP0490606
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(E)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
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| Structure |
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| Formula |
C41H56N6O10S
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| Molecular Weight |
824.998
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| Canonical SMILES |
CSCC[C@H](NC(=O)C(\CC(C)C)=C\CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(N)=O
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| InChI |
InChI=1S/C41H56N6O10S/c1-26(2)22-29(38(54)45-30(37(42)53)19-21-58-4)16-11-20-43-40(56)33(24-28-14-9-6-10-15-28)47(3)41(57)32(23-27-12-7-5-8-13-27)46-39(55)31(25-36(51)52)44-34(48)17-18-35(49)50/h5-10,12-16,26,30-33H,11,17-25H2,1-4H3,(H2,42,53)(H,43,56)(H,44,48)(H,45,54)(H,46,55)(H,49,50)(H,51,52)/b29-16+/t30-,31-,32-,33-/m0/s1
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| InChIKey |
SXZSFDNNBWQEHJ-HDOKPUIBSA-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