(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C99H122N12O16S — CID 157442826

About (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 157442826) has the molecular formula C99H122N12O16S and a molecular weight of 1768.20 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 157442826
• Molecular Formula: C99H122N12O16S
• Molecular Weight: 1768.20 g/mol
• Exact Mass: 1766.88
• IUPAC Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: Cc1cc(C(C(=O)N2CC(O)CC2C2=NOC3(CCCc4ccccc43)C2)C(C)C)on1.Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@@](C)(c3ccccc3)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@](C)(c3ccc(-c4sccc4C)cc3)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@](C)(c3ccccc3)C2)C(C)C)on1
• InChI: InChI=1S/C28H33N3O4S.C25H31N3O4.2C23H29N3O4/c1-16(2)25(24-12-18(4)29-34-24)27(33)31-15-21(32)13-23(31)22-14-28(5,35-30-22)20-8-6-19(7-9-20)26-17(3)10-11-36-26;1-15(2)23(22-11-16(3)26-31-22)24(30)28-14-18(29)12-21(28)20-13-25(32-27-20)10-6-8-17-7-4-5-9-19(17)25;2*1-14(2)21(20-10-15(3)24-29-20)22(28)26-13-17(27)11-19(26)18-12-23(4,30-25-18)16-8-6-5-7-9-16/h6-12,16,21,23,25,32H,13-15H2,1-5H3;4-5,7,9,11,15,18,21,23,29H,6,8,10,12-14H2,1-3H3;2*5-10,14,17,19,21,27H,11-13H2,1-4H3/t21-,23+,25-,28+;;17-,19+,21+,23-;17-,19+,21-,23+/m1.11/s1
• InChIKey: BRWHQZFOETXBQF-WOGJYFJGSA-N
• XLogP: 15.86
• TPSA: 352.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.20
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 157442826) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc(C(C(=O)N2CC(O)CC2C2=NOC3(CCCc4ccccc43)C2)C(C)C)on1.Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@@](C)(c3ccccc3)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@](C)(c3ccc(-c4sccc4C)cc3)C2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NO[C@](C)(c3ccccc3)C2)C(C)C)on1.

What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The InChIKey is BRWHQZFOETXBQF-WOGJYFJGSA-N. The full InChI is InChI=1S/C28H33N3O4S.C25H31N3O4.2C23H29N3O4/c1-16(2)25(24-12-18(4)29-34-24)27(33)31-15-21(32)13-23(31)22-14-28(5,35-30-22)20-8-6-19(7-9-20)26-17(3)10-11-36-26;1-15(2)23(22-11-16(3)26-31-22)24(30)28-14-18(29)12-21(28)20-13-25(32-27-20)10-6-8-17-7-4-5-9-19(17)25;2*1-14(2)21(20-10-15(3)24-29-20)22(28)26-13-17(27)11-19(26)18-12-23(4,30-25-18)16-8-6-5-7-9-16/h6-12,16,21,23,25,32H,13-15H2,1-5H3;4-5,7,9,11,15,18,21,23,29H,6,8,10,12-14H2,1-3H3;2*5-10,14,17,19,21,27H,11-13H2,1-4H3/t21-,23+,25-,28+;;17-,19+,21+,23-;17-,19+,21-,23+/m1.11/s1.

What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 1768.20 g/mol, XLogP of 15.86, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-[4-(3-methylthiophen-2-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-(4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-ylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 157442826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).