General Information of the Compound
| Compound ID |
CP0861751
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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-pentaazanonadecan-19-oic acid
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| Structure |
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| Formula |
C40H47ClN6O11
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| Molecular Weight |
823.3
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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](CCC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C40H47ClN6O11/c1-23(48)43-29(16-18-34(50)51)37(55)46-33(22-26-10-14-28(49)15-11-26)40(58)47-32(20-24-6-4-3-5-7-24)39(57)44-30(17-19-35(52)53)38(56)45-31(36(54)42-2)21-25-8-12-27(41)13-9-25/h3-15,29-33,49H,16-22H2,1-2H3,(H,42,54)(H,43,48)(H,44,57)(H,45,56)(H,46,55)(H,47,58)(H,50,51)(H,52,53)/t29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
VQZFMRWQDVHDAR-ZTTXAYQISA-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