General Information of the Compound
| Compound ID |
CP0554937
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C48H66N6O9
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| Molecular Weight |
871.089
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| Canonical SMILES |
CC(C)C[C@@H](NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C48H66N6O9/c1-31(2)27-37(50-42(56)36(54-47(62)63-48(5,6)7)25-17-18-26-49-41(55)35-23-15-10-16-24-35)43(57)52-39(29-33-19-11-8-12-20-33)45(59)51-38(28-32(3)4)44(58)53-40(46(60)61)30-34-21-13-9-14-22-34/h8-16,19-24,31-32,36-40H,17-18,25-30H2,1-7H3,(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,53,58)(H,54,62)(H,60,61)/t36-,37+,38+,39-,40-/m0/s1
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| InChIKey |
PXSWHFRJKJLKJW-LQLYUYJQSA-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