General Information of the Compound
| Compound ID |
CP0566170
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| Compound Name |
2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-14-butyl-11-[3-(diaminomethylideneamino)propyl]-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 |
C31H57N11O8
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| Molecular Weight |
711.866
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| Canonical SMILES |
CCCC[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)CCNC1=O
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| InChI |
InChI=1S/C31H57N11O8/c1-2-3-9-19-26(46)36-17-13-24(43)38-20(10-4-6-14-32)27(47)42-23(18-25(44)45)30(50)41-21(11-5-7-15-33)28(48)40-22(29(49)39-19)12-8-16-37-31(34)35/h19-23H,2-18,32-33H2,1H3,(H,36,46)(H,38,43)(H,39,49)(H,40,48)(H,41,50)(H,42,47)(H,44,45)(H4,34,35,37)/t19-,20-,21-,22-,23-/m0/s1
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| InChIKey |
SDLGWVQCSQWZHO-VUBDRERZSA-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