General Information of the Compound
| Compound ID |
CP0448680
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C43H54N12O7
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| Molecular Weight |
850.982
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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)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C43H54N12O7/c1-26(50-41(60)37(20-29-22-48-34-12-6-5-11-32(29)34)52-40(59)33(45)21-30-23-47-25-49-30)39(58)54-55(24-28-14-16-31(56)17-15-28)43(62)53-36(19-27-9-3-2-4-10-27)42(61)51-35(38(46)57)13-7-8-18-44/h2-6,9-12,14-17,22-23,25-26,33,35-37,48,56H,7-8,13,18-21,24,44-45H2,1H3,(H2,46,57)(H,47,49)(H,50,60)(H,51,61)(H,52,59)(H,53,62)(H,54,58)/t26-,33-,35-,36+,37+/m0/s1
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| InChIKey |
ULBKJPIZMQDQBL-MHKQCRJVSA-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