Structure details of probe SAFit2 and controls ddSAFit2, 18(S)-Me


SAFit2 ddSAFit2 18(S)-Me
2D structure 2D structure 2D structure
IUPAC name 3-(3,4-dimethoxy-phenyl)-1-(3-(2-(morpholin-4-yl)-ethoxy)-phenyl)-propyl 1-(2-cyclohexyl-2-(3,4,5-trimethoxy-phenyl)-acetyl)-piperidine-2-carboxylate 3-(3,4-dimethoxy-phenyl)-1-(3-(2-(morpholin-4-yl)-ethoxy)-phenyl)-propyl 1-(2-cyclohexyl-2-(3,4,5-trimethoxy-phenyl)-acetyl)-piperidine-2-carboxylate 10-(3,5-dichloro-phenylsulfonyl)-5-(hydroxy-methyl)-3-(1-(pyridin-2-yl)-ethyl)-3,10-diaza-bicyclo[4.3.1]decan-2-one
Molecular weight 802.44 g/mol 802.44 g/mol 497.09 g/mol
SMILES COc1ccc(CC[C@H](c2cccc(c2)OCCN2CCOCC2)OC([C@@H]2CCCCN2C([C@@H](C2CCCCC2)c2cc(c(c(c2)OC)OC)OC)=O)=O)cc1OC COc1ccc(CC[C@H](c2cccc(c2)OCCN2CCOCC2)OC([C@H]2CCCCN2C([C@H](C2CCCCC2)c2cc(c(c(c2)OC)OC)OC)=O)=O)cc1OC C[C@@H](c1ccccn1)N1C[C@H](CO)[C@@H]2CCCC(C1=O)N2S(c1cc(cc(c1)[Cl])[Cl])(=O)=O
InChi InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1 InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38-,43-/m1/s1 InChI=1S/C22H25Cl2N3O4S/c1-14(19-5-2-3-8-25-19)26-12-15(13-28)20-6-4-7-21(22(26)29)27(20)32(30,31)18-10-16(23)9-17(24)11-18/h2-3,5,8-11,14-15,20-21,28H,4,6-7,12-13H2,1H3/t14-,15+,20-,21?/m0/s1
InChi key ZDBWLRLGUBSLPG-FDHYQTMZSA-N ZDBWLRLGUBSLPG-FFUXEPPCSA-N UHJFWSJLAJJMIN-GZIADAFASA-N
Molecular formular C46H62N2O10 C46H62N2O10 C22H25Cl2N3O4S
Number of chiral centres 3 3 4
Number of rotational bonds 20 20 5
Number of hydrogen bond acceptors 13 13 9
Number of hydrogen bond donors 0 0 1