General Information of the Compound
| Compound ID |
CP0912759
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| Compound Name |
(4S,7S,10S,13S,16S)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-4-(4-chlorobenzyl)-13-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C39H45ClN6O11
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| Molecular Weight |
809.273
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C39H45ClN6O11/c1-22(47)42-32(21-34(51)52)39(57)46-31(20-25-10-14-27(48)15-11-25)38(56)45-30(18-23-6-4-3-5-7-23)37(55)43-28(16-17-33(49)50)36(54)44-29(35(53)41-2)19-24-8-12-26(40)13-9-24/h3-15,28-32,48H,16-21H2,1-2H3,(H,41,53)(H,42,47)(H,43,55)(H,44,54)(H,45,56)(H,46,57)(H,49,50)(H,51,52)/t28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
JSKIJWBNIWDUII-XDIGFQIYSA-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