General Information of the Compound
| Compound ID |
CP0489405
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-9-[[3-[2-(dimethylamino)ethoxy]-5-(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 |
C41H66N7O16P
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| Molecular Weight |
943.986
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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(OCCN(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/C41H66N7O16P/c1-23(2)17-30(41(56)60-8)44-39(54)32-10-12-34-48(32)40(55)35(25(5)64-65(57,58)59)46-38(53)31(21-49)45-37(52)29(9-11-33(50)42-13-15-62-34)43-36(51)26-18-27(61-16-14-47(6)7)20-28(19-26)63-22-24(3)4/h18-20,23-25,29-32,34-35,49H,9-17,21-22H2,1-8H3,(H,42,50)(H,43,51)(H,44,54)(H,45,52)(H,46,53)(H2,57,58,59)/t25-,29+,30+,31+,32+,34-,35+/m1/s1
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| InChIKey |
KMQLGBANVZOQDR-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