General Information of the Compound
| Compound ID |
CP0577516
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| Compound Name |
methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phosphonooxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
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| Structure |
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| Formula |
C32H46F3N6O13P
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| Molecular Weight |
810.717
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)c1cccc(c1)C(F)(F)F)[C@@H](C)OP(O)(O)=O
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| InChI |
InChI=1S/C32H46F3N6O13P/c1-16(2)13-21(31(49)53-4)38-29(47)23-9-6-12-41(23)30(48)25(17(3)54-55(50,51)52)40-28(46)22(15-42)39-27(45)20(10-11-24(36)43)37-26(44)18-7-5-8-19(14-18)32(33,34)35/h5,7-8,14,16-17,20-23,25,42H,6,9-13,15H2,1-4H3,(H2,36,43)(H,37,44)(H,38,47)(H,39,45)(H,40,46)(H2,50,51,52)/t17-,20+,21+,22+,23+,25+/m1/s1
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| InChIKey |
ZAPVUMHJMSWHNG-PFQZNFRVSA-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