General Information of the Compound
| Compound ID |
CP0577887
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| Compound Name |
methyl (2S)-2-[[(3S,6S,9S,17R,20S)-6-(hydroxymethyl)-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-9-[[3-(trifluoromethyl)benzoyl]amino]-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 |
C34H48F3N6O14P
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| Molecular Weight |
852.754
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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(c3)C(F)(F)F)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/C34H48F3N6O14P/c1-17(2)14-22(33(51)55-4)40-31(49)24-9-11-26-43(24)32(50)27(18(3)57-58(52,53)54)42-30(48)23(16-44)41-29(47)21(8-10-25(45)38-12-13-56-26)39-28(46)19-6-5-7-20(15-19)34(35,36)37/h5-7,15,17-18,21-24,26-27,44H,8-14,16H2,1-4H3,(H,38,45)(H,39,46)(H,40,49)(H,41,47)(H,42,48)(H2,52,53,54)/t18-,21+,22+,23+,24+,26-,27+/m1/s1
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| InChIKey |
AQVFEOGYDIPWJH-WVBPCUAESA-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