5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one

C27H30N4O5S — CID 159578917

About 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one

5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one (PubChem CID 159578917) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one.

Molecular Properties

• Compound Name: 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
• PubChem CID: 159578917
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
• SMILES: Cc1ccsc1-c1ccc([C@]2(C)N=C([C@H]3C[C@@H](O)CN3C(=O)[C@H](c3cc(=O)[nH]o3)C(C)C)NC2=O)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-14(2)22(20-12-21(33)30-36-20)25(34)31-13-18(32)11-19(31)24-28-26(35)27(4,29-24)17-7-5-16(6-8-17)23-15(3)9-10-37-23/h5-10,12,14,18-19,22,32H,11,13H2,1-4H3,(H,30,33)(H,28,29,35)/t18-,19-,22+,27+/m1/s1
• InChIKey: XWIRHTUBEIZFKH-DNYKVHSOSA-N
• XLogP: 3.15
• TPSA: 128.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one?

The IUPAC name of 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one (CID 159578917) is 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one.

What is the SMILES notation for 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one?

The canonical SMILES for 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one is Cc1ccsc1-c1ccc([C@]2(C)N=C([C@H]3C[C@@H](O)CN3C(=O)[C@H](c3cc(=O)[nH]o3)C(C)C)NC2=O)cc1.

What is the InChIKey of 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one?

The InChIKey is XWIRHTUBEIZFKH-DNYKVHSOSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-14(2)22(20-12-21(33)30-36-20)25(34)31-13-18(32)11-19(31)24-28-26(35)27(4,29-24)17-7-5-16(6-8-17)23-15(3)9-10-37-23/h5-10,12,14,18-19,22,32H,11,13H2,1-4H3,(H,30,33)(H,28,29,35)/t18-,19-,22+,27+/m1/s1.

What are the key properties of 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one?

5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one has a molecular weight of 522.63 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 159578917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).