General Information of the Compound
| Compound ID |
CP0451990
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| Compound Name |
(S)-2-(2,2-Difluoro-ethyl)-5-[(S)-4,4-difluoro-2-((2S,3S)-2-hydroxy-3-methyl-pentanoylamino)-butyrylamino]-4-(S)-hydroxy-6-phenyl-hexanoic acid {(S)-2-methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-propyl}-amide
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| Structure |
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| Formula |
C35H49F4N5O6
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| Molecular Weight |
711.798
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| Canonical SMILES |
CC[C@H](C)[C@H](O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(F)F)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
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| InChI |
InChI=1S/C35H49F4N5O6/c1-5-21(4)31(46)35(50)43-26(18-29(38)39)33(48)42-25(15-22-9-7-6-8-10-22)27(45)16-24(17-28(36)37)32(47)44-30(20(2)3)34(49)41-19-23-11-13-40-14-12-23/h6-14,20-21,24-31,45-46H,5,15-19H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)(H,44,47)/t21-,24-,25-,26-,27-,30-,31-/m0/s1
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| InChIKey |
UDZFQSFAOWENNY-DZBYZWQYSA-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