tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate

C63H96BBrN8O14S4 — CID 157459117

About tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate

tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 157459117) has the molecular formula C63H96BBrN8O14S4 and a molecular weight of 1408.49 g/mol. Its IUPAC name is tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 157459117
• Molecular Formula: C63H96BBrN8O14S4
• Molecular Weight: 1408.49 g/mol
• Exact Mass: 1406.52
• IUPAC Name: tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: C.CC(C)(C)OC(=O)NC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)OC(=O)Nc1ccc(-c2cnc(Br)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3=CCC(NC(=O)OC(C)(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C28H40N4O6S2.C17H30BNO4.C17H22BrN3O4S2.CH4/c1-17(2)37-25(33)31-20-13-14-21(23(15-20)40(35,36)32-27(3,4)5)22-16-29-24(39-22)18-9-11-19(12-10-18)30-26(34)38-28(6,7)8;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-10(2)25-16(22)20-11-6-7-12(13-9-19-15(18)26-13)14(8-11)27(23,24)21-17(3,4)5;/h9,13-17,19,32H,10-12H2,1-8H3,(H,30,34)(H,31,33);8,13H,9-11H2,1-7H3,(H,19,20);6-10,21H,1-5H3,(H,20,22);1H4
• InChIKey: BTSDYQLAAWHFTN-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 289.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.49
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 157459117) is tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate is C.CC(C)(C)OC(=O)NC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)OC(=O)Nc1ccc(-c2cnc(Br)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3=CCC(NC(=O)OC(C)(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

The InChIKey is BTSDYQLAAWHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6S2.C17H30BNO4.C17H22BrN3O4S2.CH4/c1-17(2)37-25(33)31-20-13-14-21(23(15-20)40(35,36)32-27(3,4)5)22-16-29-24(39-22)18-9-11-19(12-10-18)30-26(34)38-28(6,7)8;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-10(2)25-16(22)20-11-6-7-12(13-9-19-15(18)26-13)14(8-11)27(23,24)21-17(3,4)5;/h9,13-17,19,32H,10-12H2,1-8H3,(H,30,34)(H,31,33);8,13H,9-11H2,1-7H3,(H,19,20);6-10,21H,1-5H3,(H,20,22);1H4.

What are the key properties of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 1408.49 g/mol, XLogP of 15.17, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;methane;propan-2-yl N-[4-(2-bromo-1,3-thiazol-5-yl)-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 157459117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).