Structure details of probe BI-1915 and control BI-1920
| BI-1915 | BI-1920 | |
|---|---|---|
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| IUPAC name | 4-(5,5-dimethyl-2-((morpholin-4-yl)-formylamino)-heptanoylamino)-1-methyl-piperidine-4-carbonitrile | 4-(3,3-dimethyl-2-((morpholin-4-yl)-formylamino)-butyrylamino)-1-methyl-piperidine-4-carbonitrile |
| Molecular weight | 407.29 g/mol | 365.24 g/mol |
| SMILES | CCC(C)(C)CC[C@@H](C(NC1(CCN(C)CC1)C#N)=O)NC(N1CCOCC1)=O | CC(C)(C)[C@@H](C(NC1(CCN(C)CC1)C#N)=O)NC(N1CCOCC1)=O |
| InChi | InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 | InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 |
| InChi key | SYRVEVZSXHRXIX-KRWDZBQOSA-N | ZJHRRAJHJNQDON-CQSZACIVSA-N |
| Molecular formular | C21H37N5O3 | C18H31NO3 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 11 | 8 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 2 | 2 |