General Information of the Compound
| Compound ID |
CP0446662
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| Compound Name |
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[9-(2-fluoro-6-phenoxyphenyl)nonyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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| Structure |
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| Formula |
C47H68FN8O12P
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| Molecular Weight |
987.077
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCCc1c(F)cccc1Oc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C47H68FN8O12P/c1-30(2)25-37(52-47(63)40-21-16-24-56(40)32(4)58)44(60)51-38(45(61)53-39(28-57)46(62)54-42(43(49)59)31(3)68-69(64,65)66)26-33-27-50-29-55(33)23-14-9-7-5-6-8-13-19-35-36(48)20-15-22-41(35)67-34-17-11-10-12-18-34/h10-12,15,17-18,20,22,27,29-31,37-40,42,57H,5-9,13-14,16,19,21,23-26,28H2,1-4H3,(H2,49,59)(H,51,60)(H,52,63)(H,53,61)(H,54,62)(H2,64,65,66)/t31-,37+,38+,39+,40+,42+/m1/s1
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| InChIKey |
ZPKPKCOLWJOVJV-ZTHSRUGTSA-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