General Information of the Compound
| Compound ID |
CP0176291
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| Compound Name |
2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
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| Structure |
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| Formula |
C29H34Cl2FNO5S
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| Molecular Weight |
598.564
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| Canonical SMILES |
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1F)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C29H34Cl2FNO5S/c1-28(2,3)39(37,38)16-23(17-8-9-17)33-26(18-10-12-19(30)13-11-18)21(20-6-5-7-22(31)25(20)32)14-29(4,27(33)36)15-24(34)35/h5-7,10-13,17,21,23,26H,8-9,14-16H2,1-4H3,(H,34,35)/t21-,23-,26-,29-/m1/s1
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| InChIKey |
HUXQNTCNYMUORT-KVFVXYHUSA-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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