General Information of the Compound
| Compound ID |
CP0473736
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[amino(dimethylamino)methylidene]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanamide
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| Structure |
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| Formula |
C41H55N11O8
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| Molecular Weight |
829.96
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| Canonical SMILES |
CN(C)C(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C41H55N11O8/c1-52(2)41(44)45-19-18-29(37(57)49-30(36(43)56)20-26-12-6-3-7-13-26)48-39(59)32(22-28-16-10-5-11-17-28)50-40(60)33(25-53)51-38(58)31(21-27-14-8-4-9-15-27)47-35(55)24-46-34(54)23-42/h3-17,29-33,53H,18-25,42H2,1-2H3,(H2,43,56)(H2,44,45)(H,46,54)(H,47,55)(H,48,59)(H,49,57)(H,50,60)(H,51,58)/t29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
HGMJKCSHLQTEKL-ZTTXAYQISA-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