General Information of the Compound
| Compound ID |
CP0567657
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| Compound Name |
2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[4-(diaminomethylideneamino)butyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
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| Structure |
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| Formula |
C33H61N11O9
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| Molecular Weight |
755.919
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
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| InChI |
InChI=1S/C33H61N11O9/c1-19(2)15-24-31(52)39-20(18-45)16-26(46)40-21(9-3-6-12-34)28(49)44-25(17-27(47)48)32(53)42-22(10-4-7-13-35)29(50)41-23(30(51)43-24)11-5-8-14-38-33(36)37/h19-25,45H,3-18,34-35H2,1-2H3,(H,39,52)(H,40,46)(H,41,50)(H,42,53)(H,43,51)(H,44,49)(H,47,48)(H4,36,37,38)/t20-,21+,22+,23+,24+,25+/m1/s1
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| InChIKey |
PWIBEOJPRKLIKI-RFXJPFPRSA-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