General Information of the Compound
| Compound ID |
CP0579082
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-6-(hydroxymethyl)-9-[[3-(2-methylpropoxy)benzoyl]amino]-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 |
C37H57N6O15P
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| Molecular Weight |
856.864
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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)c3cccc(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/C37H57N6O15P/c1-20(2)16-26(37(51)55-6)40-35(49)28-11-13-30-43(28)36(50)31(22(5)58-59(52,53)54)42-34(48)27(18-44)41-33(47)25(10-12-29(45)38-14-15-56-30)39-32(46)23-8-7-9-24(17-23)57-19-21(3)4/h7-9,17,20-22,25-28,30-31,44H,10-16,18-19H2,1-6H3,(H,38,45)(H,39,46)(H,40,49)(H,41,47)(H,42,48)(H2,52,53,54)/t22-,25+,26+,27+,28+,30-,31+/m1/s1
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| InChIKey |
BNAIEYIOWDLSDG-PIWOXJGESA-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