General Information of the Compound
| Compound ID |
CP0563598
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| Compound Name |
2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
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| Structure |
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| Formula |
C31H57N11O9
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| Molecular Weight |
727.865
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
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| InChI |
InChI=1S/C31H57N11O9/c1-17(2)14-21-28(49)42-23(16-43)30(51)39-19(9-4-6-12-33)26(47)41-22(15-24(44)45)29(50)38-18(8-3-5-11-32)25(46)37-20(27(48)40-21)10-7-13-36-31(34)35/h17-23,43H,3-16,32-33H2,1-2H3,(H,37,46)(H,38,50)(H,39,51)(H,40,48)(H,41,47)(H,42,49)(H,44,45)(H4,34,35,36)/t18-,19-,20-,21-,22-,23-/m0/s1
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| InChIKey |
RMLJWJUSXLSCMR-LLINQDLYSA-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