General Information of the Compound
| Compound ID |
CP0552287
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| Compound Name |
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C42H69N9O7
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| Molecular Weight |
812.07
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| Canonical SMILES |
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)(C)C
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| InChI |
InChI=1S/C42H69N9O7/c1-7-58-41(57)33(23-26(2)3)49-39(55)35(42(4,5)6)50-37(53)32(24-27-25-46-30-17-9-8-15-28(27)30)48-38(54)34-19-14-22-51(34)40(56)31(18-11-13-21-44)47-36(52)29(45)16-10-12-20-43/h8-9,15,17,25-26,29,31-35,46H,7,10-14,16,18-24,43-45H2,1-6H3,(H,47,52)(H,48,54)(H,49,55)(H,50,53)/t29-,31-,32-,33-,34+,35+/m0/s1
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| InChIKey |
IDBABUOCPKQXID-QNRQBBOASA-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