General Information of the Compound
| Compound ID |
CP0554315
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| Compound Name |
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
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| Structure |
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| Formula |
C48H67N5O9
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| Molecular Weight |
858.09
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| Canonical SMILES |
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(O)=O
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| InChI |
InChI=1S/C48H67N5O9/c1-30(2)25-36(50-44(57)39(28-33-19-15-12-16-20-33)53-46(60)62-48(8,9)10)41(54)51-38(27-32-17-13-11-14-18-32)43(56)49-37(26-31(3)4)42(55)52-40(45(58)59)29-34-21-23-35(24-22-34)61-47(5,6)7/h11-24,30-31,36-40H,25-29H2,1-10H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)(H,53,60)(H,58,59)/t36-,37-,38+,39+,40+/m1/s1
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| InChIKey |
MTJBCLAVVGZUML-LVZHEHNUSA-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