General Information of the Compound
| Compound ID |
CP0419821
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| Compound Name |
methyl (2S)-2-[[2-[[(1R)-1-[5-[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-methylpentanoyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C50H66N10O6
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| Molecular Weight |
903.142
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1
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| InChI |
InChI=1S/C50H66N10O6/c1-30(2)23-38(48(62)57-44(24-31(3)4)50(64)66-6)47(61)55-42(25-33-27-53-40-16-9-7-13-36(33)40)45-58-59-46(60(45)29-32-18-20-35(65-5)21-19-32)43(56-49(63)39(52)15-11-12-22-51)26-34-28-54-41-17-10-8-14-37(34)41/h7-10,13-14,16-21,27-28,30-31,38-39,42-44,53-54H,11-12,15,22-26,29,51-52H2,1-6H3,(H,55,61)(H,56,63)(H,57,62)/t38?,39-,42+,43+,44-/m0/s1
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| InChIKey |
MEJZWPBRBXBJGA-HRDCOALPSA-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