General Information of the Compound
| Compound ID |
CP0877534
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| Compound Name |
(4S,7S,10S,13S,16S)-16-acetamido-4,10-dibenzyl-7-(2-carboxyethyl)-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 |
C39H46N6O11
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| Molecular Weight |
774.828
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccccc1)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/C39H46N6O11/c1-23(46)41-32(22-34(50)51)39(56)45-31(21-26-13-15-27(47)16-14-26)38(55)44-30(20-25-11-7-4-8-12-25)37(54)42-28(17-18-33(48)49)36(53)43-29(35(52)40-2)19-24-9-5-3-6-10-24/h3-16,28-32,47H,17-22H2,1-2H3,(H,40,52)(H,41,46)(H,42,54)(H,43,53)(H,44,55)(H,45,56)(H,48,49)(H,50,51)/t28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
NWWKUZLCCDMXEL-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