benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid

C99H114BBrN6O25S4 — CID 161115473

About benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid

benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid (PubChem CID 161115473) has the molecular formula C99H114BBrN6O25S4 and a molecular weight of 2007.00 g/mol. Its IUPAC name is benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid.

Molecular Properties

• Compound Name: benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid
• PubChem CID: 161115473
• Molecular Formula: C99H114BBrN6O25S4
• Molecular Weight: 2007.00 g/mol
• Exact Mass: 2004.60
• IUPAC Name: benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid
• SMILES: CC(C)(O)c1cc(-c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OCc4ccccc4)S(C)(=O)=O)C3)cc2)ccn1.CC(C)(O)c1cc(-c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OO)S(C)(=O)=O)C3)cc2)ccn1.CC1(C)OB(c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OCc4ccccc4)S(C)(=O)=O)C3)cc2)OC1(C)C.C[C@@](C[C@H]1CC(c2ccc(Br)cc2)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C29H32N2O6S.C27H34BNO7S.C22H26N2O7S.C21H22BrNO5S/c1-28(2,33)26-16-23(14-15-30-26)21-10-12-22(13-11-21)25-17-24(37-31-25)18-29(3,38(4,34)35)27(32)36-19-20-8-6-5-7-9-20;1-25(2)26(3,4)36-28(35-25)21-14-12-20(13-15-21)23-16-22(34-29-23)17-27(5,37(6,31)32)24(30)33-18-19-10-8-7-9-11-19;1-21(2,26)19-11-16(9-10-23-19)14-5-7-15(8-6-14)18-12-17(30-24-18)13-22(3,20(25)31-27)32(4,28)29;1-21(29(2,25)26,20(24)27-14-15-6-4-3-5-7-15)13-18-12-19(23-28-18)16-8-10-17(22)11-9-16/h5-16,24,33H,17-19H2,1-4H3;7-15,22H,16-18H2,1-6H3;5-11,17,26-27H,12-13H2,1-4H3;3-11,18H,12-14H2,1-2H3/t24-,29-;22-,27-;17-,22-;18-,21-/m1111/s1
• InChIKey: UKGKBZGTEGCGPA-SYRYOMRRSA-N
• XLogP: 14.38
• TPSA: 433.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.00
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid?

The IUPAC name of benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid (CID 161115473) is benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid.

What is the SMILES notation for benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid?

The canonical SMILES for benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid is CC(C)(O)c1cc(-c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OCc4ccccc4)S(C)(=O)=O)C3)cc2)ccn1.CC(C)(O)c1cc(-c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OO)S(C)(=O)=O)C3)cc2)ccn1.CC1(C)OB(c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OCc4ccccc4)S(C)(=O)=O)C3)cc2)OC1(C)C.C[C@@](C[C@H]1CC(c2ccc(Br)cc2)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O.

What is the InChIKey of benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid?

The InChIKey is UKGKBZGTEGCGPA-SYRYOMRRSA-N. The full InChI is InChI=1S/C29H32N2O6S.C27H34BNO7S.C22H26N2O7S.C21H22BrNO5S/c1-28(2,33)26-16-23(14-15-30-26)21-10-12-22(13-11-21)25-17-24(37-31-25)18-29(3,38(4,34)35)27(32)36-19-20-8-6-5-7-9-20;1-25(2)26(3,4)36-28(35-25)21-14-12-20(13-15-21)23-16-22(34-29-23)17-27(5,37(6,31)32)24(30)33-18-19-10-8-7-9-11-19;1-21(2,26)19-11-16(9-10-23-19)14-5-7-15(8-6-14)18-12-17(30-24-18)13-22(3,20(25)31-27)32(4,28)29;1-21(29(2,25)26,20(24)27-14-15-6-4-3-5-7-15)13-18-12-19(23-28-18)16-8-10-17(22)11-9-16/h5-16,24,33H,17-19H2,1-4H3;7-15,22H,16-18H2,1-6H3;5-11,17,26-27H,12-13H2,1-4H3;3-11,18H,12-14H2,1-2H3/t24-,29-;22-,27-;17-,22-;18-,21-/m1111/s1.

What are the key properties of benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid?

benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid has a molecular weight of 2007.00 g/mol, XLogP of 14.38, 31 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid is sourced from PubChem (CID 161115473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).