General Information of the Compound
| Compound ID |
CP0579083
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-9-[[3,5-bis(2-methylpropoxy)benzoyl]amino]-6-(hydroxymethyl)-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosane-20-carbonyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C41H65N6O16P
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| Molecular Weight |
928.971
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCC(C)C)cc(OCC(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(=O)N12
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| InChI |
InChI=1S/C41H65N6O16P/c1-22(2)15-30(41(55)59-8)44-39(53)32-10-12-34-47(32)40(54)35(25(7)63-64(56,57)58)46-38(52)31(19-48)45-37(51)29(9-11-33(49)42-13-14-60-34)43-36(50)26-16-27(61-20-23(3)4)18-28(17-26)62-21-24(5)6/h16-18,22-25,29-32,34-35,48H,9-15,19-21H2,1-8H3,(H,42,49)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H2,56,57,58)/t25-,29+,30+,31+,32+,34-,35+/m1/s1
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| InChIKey |
CUHDKQFMGBYHBI-QPAFJHMNSA-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