General Information of the Compound
| Compound ID |
CP0845879
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| Compound Name |
(4S,7S,10S,13S,16S)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-4-(3,4-dichlorobenzyl)-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 |
C39H44Cl2N6O11
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| Molecular Weight |
843.718
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)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/C39H44Cl2N6O11/c1-21(48)43-32(20-34(52)53)39(58)47-31(18-23-8-11-25(49)12-9-23)38(57)46-30(17-22-6-4-3-5-7-22)37(56)44-28(14-15-33(50)51)36(55)45-29(35(54)42-2)19-24-10-13-26(40)27(41)16-24/h3-13,16,28-32,49H,14-15,17-20H2,1-2H3,(H,42,54)(H,43,48)(H,44,56)(H,45,55)(H,46,57)(H,47,58)(H,50,51)(H,52,53)/t28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
FNEMXLGCPAFDQF-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