General Information of the Compound
| Compound ID |
CP0938268
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| Compound Name |
(4S,7S,10S,13S,16S)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-4-(4-chlorobenzyl)-13-(4-(hydroxy(phosphono)methyl)benzyl)-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 |
C41H50ClN6O14P
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| Molecular Weight |
917.306
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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(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C41H50ClN6O14P/c1-23(49)44-29(16-18-34(50)51)37(55)47-33(22-25-8-12-27(13-9-25)41(59)63(60,61)62)40(58)48-32(20-24-6-4-3-5-7-24)39(57)45-30(17-19-35(52)53)38(56)46-31(36(54)43-2)21-26-10-14-28(42)15-11-26/h3-15,29-33,41,59H,16-22H2,1-2H3,(H,43,54)(H,44,49)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,50,51)(H,52,53)(H2,60,61,62)/t29-,30-,31-,32-,33-,41?/m0/s1
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| InChIKey |
OLTVPUAGMPTHSH-MMGROCJBSA-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