General Information of the Compound
| Compound ID |
CP0413906
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| Compound Name |
2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrazolidine-1-carboxamide
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| Structure |
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| Formula |
C41H53N13O6
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| Molecular Weight |
823.96
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| Canonical SMILES |
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C41H53N13O6/c1-24(49-39(58)34(17-25-20-46-31-11-4-2-9-28(25)31)50-38(57)30(43)19-27-22-45-23-48-27)37(56)51-35(18-26-21-47-32-12-5-3-10-29(26)32)40(59)53-15-8-16-54(53)41(60)52-33(36(44)55)13-6-7-14-42/h2-5,9-12,20-24,30,33-35,46-47H,6-8,13-19,42-43H2,1H3,(H2,44,55)(H,45,48)(H,49,58)(H,50,57)(H,51,56)(H,52,60)/t24-,30-,33-,34+,35-/m0/s1
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| InChIKey |
VFDZTAHFSNRCFL-KFIRFVBASA-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