General Information of the Compound
| Compound ID |
CP0489282
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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-[6-[(E)-benzylideneamino]oxyhexyl]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 |
C39H60N9O12P
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| Molecular Weight |
877.934
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCO\N=C\c1ccccc1)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/C39H60N9O12P/c1-25(2)19-30(44-39(55)33-15-12-17-48(33)27(4)50)36(52)43-31(37(53)45-32(23-49)38(54)46-34(35(40)51)26(3)60-61(56,57)58)20-29-22-41-24-47(29)16-10-5-6-11-18-59-42-21-28-13-8-7-9-14-28/h7-9,13-14,21-22,24-26,30-34,49H,5-6,10-12,15-20,23H2,1-4H3,(H2,40,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/b42-21+/t26-,30+,31+,32+,33+,34+/m1/s1
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| InChIKey |
KJQNIUMZTBTNPM-TYYMDPTCSA-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