(4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one

C27H31N5O4S — CID 159578919

About (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one

(4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one (PubChem CID 159578919) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one.

Molecular Properties

• Compound Name: (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
• PubChem CID: 159578919
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
• SMILES: Cc1noc([C@H](C(=O)N2C[C@H](O)C[C@@H]2C2=NC(=O)[C@](C)(c3ccc(-c4scnc4C)cc3)C2)C(C)C)n1
• InChI: InChI=1S/C27H31N5O4S/c1-14(2)22(24-29-16(4)31-36-24)25(34)32-12-19(33)10-21(32)20-11-27(5,26(35)30-20)18-8-6-17(7-9-18)23-15(3)28-13-37-23/h6-9,13-14,19,21-22,33H,10-12H2,1-5H3/t19-,21-,22-,27+/m1/s1
• InChIKey: SSYQKXAEXPTVHH-UOTIDGTBSA-N
• XLogP: 3.84
• TPSA: 121.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The IUPAC name of (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one (CID 159578919) is (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one.

What is the SMILES notation for (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The canonical SMILES for (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one is Cc1noc([C@H](C(=O)N2C[C@H](O)C[C@@H]2C2=NC(=O)[C@](C)(c3ccc(-c4scnc4C)cc3)C2)C(C)C)n1.

What is the InChIKey of (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

The InChIKey is SSYQKXAEXPTVHH-UOTIDGTBSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-14(2)22(24-29-16(4)31-36-24)25(34)32-12-19(33)10-21(32)20-11-27(5,26(35)30-20)18-8-6-17(7-9-18)23-15(3)28-13-37-23/h6-9,13-14,19,21-22,33H,10-12H2,1-5H3/t19-,21-,22-,27+/m1/s1.

What are the key properties of (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one?

(4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one has a molecular weight of 521.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one is sourced from PubChem (CID 159578919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).