General Information of the Compound
| Compound ID |
CP0168569
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| Compound Name |
(S)-3-[(S)-2-((S)-2-Amino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
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| Structure |
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| Formula |
C48H63N7O9
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| Molecular Weight |
882.072
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C48H63N7O9/c1-7-28(5)41(46(61)53-37(48(63)64)24-32-26-50-34-22-16-15-21-33(32)34)55-47(62)42(29(6)8-2)54-44(59)36(25-38(56)57)51-43(58)35(23-27(3)4)52-45(60)40(49)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-22,26-29,35-37,39-42,50H,7-8,23-25,49H2,1-6H3,(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H,55,62)(H,56,57)(H,63,64)/t28-,29-,35-,36-,37-,40-,41-,42-/m0/s1
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| InChIKey |
UFEOKDZSHDFLTG-SVTGUICBSA-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