General Information of the Compound
| Compound ID |
CP0411271
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3R,6S,12S)-12-(4-aminobutyl)-26-hydroxy-5,11,14-trioxo-4,10,13,20-tetrazatricyclo[23.3.1.06,10]nonacosa-1(29),22,25,27-tetraene-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C42H67N7O8
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| Molecular Weight |
798.039
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(CC=CCNCCCCCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N1)c2)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C42H67N7O8/c1-5-28(4)37(40(54)47-33(42(56)57)24-27(2)3)48-38(52)32-26-29-18-19-35(50)30(25-29)14-9-12-22-44-21-11-6-7-17-36(51)45-31(15-8-10-20-43)41(55)49-23-13-16-34(49)39(53)46-32/h9,12,18-19,25,27-28,31-34,37,44,50H,5-8,10-11,13-17,20-24,26,43H2,1-4H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)/t28-,31-,32+,33-,34-,37-/m0/s1
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| InChIKey |
OWIAUJCANZXRHB-HGTGMQCWSA-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