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

C26H31N7O3S — CID 166779169

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

(4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (PubChem CID 166779169) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.

Molecular Properties

• Compound Name: (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
• PubChem CID: 166779169
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
• SMILES: Cc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@H](c3cn(C)nn3)C(C)C)NC2=O)cc1
• InChI: InChI=1S/C26H31N7O3S/c1-14(2)21(19-12-32(5)31-30-19)24(35)33-11-18(34)10-20(33)23-28-25(36)26(4,29-23)17-8-6-16(7-9-17)22-15(3)27-13-37-22/h6-9,12-14,18,20-21,34H,10-11H2,1-5H3,(H,28,29,36)/t18-,20?,21+,26+/m1/s1
• InChIKey: ZXSIYBHMUJKMEO-TYFHOOMJSA-N
• XLogP: 2.39
• TPSA: 125.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (CID 166779169) is (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.

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

The canonical SMILES for (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is Cc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@H](c3cn(C)nn3)C(C)C)NC2=O)cc1.

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

The InChIKey is ZXSIYBHMUJKMEO-TYFHOOMJSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-14(2)21(19-12-32(5)31-30-19)24(35)33-11-18(34)10-20(33)23-28-25(36)26(4,29-23)17-8-6-16(7-9-17)22-15(3)27-13-37-22/h6-9,12-14,18,20-21,34H,10-11H2,1-5H3,(H,28,29,36)/t18-,20?,21+,26+/m1/s1.

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

(4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one has a molecular weight of 521.65 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is sourced from PubChem (CID 166779169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).