General Information of the Compound
| Compound ID |
CP0869660
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| Compound Name |
(S)-4-(2,2-Difluoro-ethyl)-piperazine-2-carboxylic acid [(R)-2-(4-tert-butylcarbamoyl-4-cyclohexyl-piperidin-1-yl)-1-(4-fluoro-benzyl)-2-oxo-ethyl]-amide; compound with 2 TFA
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| Structure |
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| Formula |
C36H50F9N5O7
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| Molecular Weight |
835.806
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| Canonical SMILES |
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC(F)F)CCN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C32H48F3N5O3.2C2HF3O2/c1-31(2,3)38-30(43)32(23-7-5-4-6-8-23)13-16-40(17-14-32)29(42)25(19-22-9-11-24(33)12-10-22)37-28(41)26-20-39(18-15-36-26)21-27(34)35;2*3-2(4,5)1(6)7/h9-12,23,25-27,36H,4-8,13-21H2,1-3H3,(H,37,41)(H,38,43);2*(H,6,7)/t25-,26+;;/m1../s1
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| InChIKey |
NROHPHNDRZJTCE-JQJBDSOESA-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
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5