General Information of the Compound
| Compound ID |
CP0956147
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| Compound Name |
(6S,9R,12S,15R,18S)-6-((1H-indol-3-yl)methyl)-12,18-dibenzyl-9,15-diisobutyl-2,2-dimethyl-4,7,10,13,16-pentaoxo-3-oxa-5,8,11,14,17-pentaazanonadecan-19-oic acid
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| Structure |
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| Formula |
C46H60N6O8
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| Molecular Weight |
825.02
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| Canonical SMILES |
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C46H60N6O8/c1-28(2)22-35(49-43(56)38(52-45(59)60-46(5,6)7)26-32-27-47-34-21-15-14-20-33(32)34)40(53)50-37(24-30-16-10-8-11-17-30)42(55)48-36(23-29(3)4)41(54)51-39(44(57)58)25-31-18-12-9-13-19-31/h8-21,27-29,35-39,47H,22-26H2,1-7H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)(H,52,59)(H,57,58)/t35-,36-,37+,38+,39+/m1/s1
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| InChIKey |
WUEUSIZSEGWDFF-QRBPUMSVSA-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