General Information of the Compound
| Compound ID |
CP0882708
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| Compound Name |
(2R)-N1-((2S,5S,8S,11S)-5-((1H-indol-3-yl)methyl)-8-(4-aminobutyl)-14-carbamoyl-11-(4-hydroxybenzyl)-1-(1H-indol-3-yl)-3,6,9,12-tetraoxo-4,7,10,13-tetraazahexadecan-2-yl)-2-aminosuccinamide
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| Formula |
C45H57N11O8
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| Molecular Weight |
880.02
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| Canonical SMILES |
CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C45H57N11O8/c1-2-32(40(49)59)52-43(62)36(19-25-14-16-28(57)17-15-25)55-42(61)35(13-7-8-18-46)53-44(63)38(21-27-24-51-34-12-6-4-10-30(27)34)56-45(64)37(54-41(60)31(47)22-39(48)58)20-26-23-50-33-11-5-3-9-29(26)33/h3-6,9-12,14-17,23-24,31-32,35-38,50-51,57H,2,7-8,13,18-22,46-47H2,1H3,(H2,48,58)(H2,49,59)(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,56,64)/t31-,32?,35+,36+,37+,38+/m1/s1
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| InChIKey |
BBWQAECBEWIJLD-HRKOECRMSA-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