3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate

C138H164F13N19O22S7 — CID 161148991

IUPAC3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
SMILESCC(C)(Cc1nnc(-c2nc(CC3CCC3)c(-c3cc(C(C)(C)C)cc(C(C)(C)O)c3)s2)o1)C(=O)O.CC(C)NC(=O)c1cc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)cc(C2(C)CC2)c1.CC(C)NC(=O)c1cc(-c2sc(-c3nnc(CC(C)(C)OC=O)o3)nc2CC2CCC2)cc(C2(C)CC2)c1.CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCC2)c(C(F)(F)F)c1F)C(F)(F)F.CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/2C29H36N4O4S.C28H37N3O4S.C26H27F7N4O5S2.C26H28F6N4O5S2/c1-17(2)30-25(35)20-12-19(13-21(14-20)29(5)9-10-29)24-22(11-18-7-6-8-18)31-27(38-24)26-33-32-23(37-26)15-28(3,4)36-16-34;1-16(2)30-24(34)19-12-18(13-20(14-19)29(5)9-10-29)23-21(11-17-7-6-8-17)31-26(38-23)25-33-32-22(37-25)15-28(3,4)27(35)36;1-26(2,3)18-12-17(13-19(14-18)28(6,7)34)22-20(11-16-9-8-10-16)29-24(36-22)23-31-30-21(35-23)15-27(4,5)25(32)33;1-4-17(25(28,29)30)37-44(39,40)16-9-8-14(19(20(16)27)26(31,32)33)21-15(10-13-6-5-7-13)34-23(43-21)22-35-18(42-36-22)11-24(2,3)41-12-38;1-4-17(26(30,31)32)36-43(38,39)16-9-8-14(19(20(16)27)22(28)29)21-15(10-13-6-5-7-13)33-24(42-21)23-34-18(41-35-23)11-25(2,3)40-12-37/h12-14,16-18H,6-11,15H2,1-5H3,(H,30,35);12-14,16-17H,6-11,15H2,1-5H3,(H,30,34)(H,35,36);12-14,16,34H,8-11,15H2,1-7H3,(H,32,33);8-9,12-13,17,37H,4-7,10-11H2,1-3H3;8-9,12-13,17,22,36H,4-7,10-11H2,1-3H3/t;;;2*17-/m...00/s1
InChIKeyUOKPGYUKGJCWRO-LKHSAPEMSA-N
MW2912.38 g/mol
LogP31.18
Rot. Bonds54

About 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate

3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate (PubChem CID 161148991) has the molecular formula C138H164F13N19O22S7 and a molecular weight of 2912.38 g/mol. Its IUPAC name is 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Name3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
PubChem CID161148991
Molecular FormulaC138H164F13N19O22S7
Molecular Weight2912.38 g/mol
Exact Mass2910.01
IUPAC Name3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
SMILESCC(C)(Cc1nnc(-c2nc(CC3CCC3)c(-c3cc(C(C)(C)C)cc(C(C)(C)O)c3)s2)o1)C(=O)O.CC(C)NC(=O)c1cc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)cc(C2(C)CC2)c1.CC(C)NC(=O)c1cc(-c2sc(-c3nnc(CC(C)(C)OC=O)o3)nc2CC2CCC2)cc(C2(C)CC2)c1.CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCC2)c(C(F)(F)F)c1F)C(F)(F)F.CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/2C29H36N4O4S.C28H37N3O4S.C26H27F7N4O5S2.C26H28F6N4O5S2/c1-17(2)30-25(35)20-12-19(13-21(14-20)29(5)9-10-29)24-22(11-18-7-6-8-18)31-27(38-24)26-33-32-23(37-26)15-28(3,4)36-16-34;1-16(2)30-24(34)19-12-18(13-20(14-19)29(5)9-10-29)23-21(11-17-7-6-8-17)31-26(38-23)25-33-32-22(37-25)15-28(3,4)27(35)36;1-26(2,3)18-12-17(13-19(14-18)28(6,7)34)22-20(11-16-9-8-10-16)29-24(36-22)23-31-30-21(35-23)15-27(4,5)25(32)33;1-4-17(25(28,29)30)37-44(39,40)16-9-8-14(19(20(16)27)26(31,32)33)21-15(10-13-6-5-7-13)34-23(43-21)22-35-18(42-36-22)11-24(2,3)41-12-38;1-4-17(26(30,31)32)36-43(38,39)16-9-8-14(19(20(16)27)22(28)29)21-15(10-13-6-5-7-13)33-24(42-21)23-34-18(41-35-23)11-25(2,3)40-12-37/h12-14,16-18H,6-11,15H2,1-5H3,(H,30,35);12-14,16-17H,6-11,15H2,1-5H3,(H,30,34)(H,35,36);12-14,16,34H,8-11,15H2,1-7H3,(H,32,33);8-9,12-13,17,37H,4-7,10-11H2,1-3H3;8-9,12-13,17,22,36H,4-7,10-11H2,1-3H3/t;;;2*17-/m...00/s1
InChIKeyUOKPGYUKGJCWRO-LKHSAPEMSA-N
XLogP31.18
TPSA583.32 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002912.38
LogP ≤ 531.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?
The IUPAC name of 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate (CID 161148991) is 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate.
What is the SMILES notation for 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?
The canonical SMILES for 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate is CC(C)(Cc1nnc(-c2nc(CC3CCC3)c(-c3cc(C(C)(C)C)cc(C(C)(C)O)c3)s2)o1)C(=O)O.CC(C)NC(=O)c1cc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)cc(C2(C)CC2)c1.CC(C)NC(=O)c1cc(-c2sc(-c3nnc(CC(C)(C)OC=O)o3)nc2CC2CCC2)cc(C2(C)CC2)c1.CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCC2)c(C(F)(F)F)c1F)C(F)(F)F.CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F.
What is the InChIKey of 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?
The InChIKey is UOKPGYUKGJCWRO-LKHSAPEMSA-N. The full InChI is InChI=1S/2C29H36N4O4S.C28H37N3O4S.C26H27F7N4O5S2.C26H28F6N4O5S2/c1-17(2)30-25(35)20-12-19(13-21(14-20)29(5)9-10-29)24-22(11-18-7-6-8-18)31-27(38-24)26-33-32-23(37-26)15-28(3,4)36-16-34;1-16(2)30-24(34)19-12-18(13-20(14-19)29(5)9-10-29)23-21(11-17-7-6-8-17)31-26(38-23)25-33-32-22(37-25)15-28(3,4)27(35)36;1-26(2,3)18-12-17(13-19(14-18)28(6,7)34)22-20(11-16-9-8-10-16)29-24(36-22)23-31-30-21(35-23)15-27(4,5)25(32)33;1-4-17(25(28,29)30)37-44(39,40)16-9-8-14(19(20(16)27)26(31,32)33)21-15(10-13-6-5-7-13)34-23(43-21)22-35-18(42-36-22)11-24(2,3)41-12-38;1-4-17(26(30,31)32)36-43(38,39)16-9-8-14(19(20(16)27)22(28)29)21-15(10-13-6-5-7-13)33-24(42-21)23-34-18(41-35-23)11-25(2,3)40-12-37/h12-14,16-18H,6-11,15H2,1-5H3,(H,30,35);12-14,16-17H,6-11,15H2,1-5H3,(H,30,34)(H,35,36);12-14,16,34H,8-11,15H2,1-7H3,(H,32,33);8-9,12-13,17,37H,4-7,10-11H2,1-3H3;8-9,12-13,17,22,36H,4-7,10-11H2,1-3H3/t;;;2*17-/m...00/s1.
What are the key properties of 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate?
3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate has a molecular weight of 2912.38 g/mol, XLogP of 31.18, 54 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 161148991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).