General Information of the Compound
| Compound ID |
CP0535726
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| Compound Name |
(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-benzylcarbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide
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| Structure |
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| Formula |
C40H47N11O6
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| Molecular Weight |
777.887
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| Canonical SMILES |
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C40H47N11O6/c1-24(35(42)52)46-38(55)33(17-26-11-5-3-6-12-26)49-39(56)34(18-28-20-44-32-16-10-9-15-30(28)32)48-36(53)25(2)47-40(57)51(22-27-13-7-4-8-14-27)50-37(54)31(41)19-29-21-43-23-45-29/h3-16,20-21,23-25,31,33-34,44H,17-19,22,41H2,1-2H3,(H2,42,52)(H,43,45)(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,50,54)/t24-,25-,31-,33+,34-/m0/s1
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| InChIKey |
FBJJTADJCCUOEE-WAKHICSFSA-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