(4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one

C23H27BrN4O4 — CID 163407773

About (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one

(4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one (PubChem CID 163407773) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one.

Molecular Properties

• Compound Name: (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
• PubChem CID: 163407773
• Molecular Formula: C23H27BrN4O4
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.12
• IUPAC Name: (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@@H]2C2=N[C@](C)(c3ccc(Br)cc3)C(=O)N2)C(C)C)on1
• InChI: InChI=1S/C23H27BrN4O4/c1-12(2)19(18-9-13(3)27-32-18)21(30)28-11-16(29)10-17(28)20-25-22(31)23(4,26-20)14-5-7-15(24)8-6-14/h5-9,12,16-17,19,29H,10-11H2,1-4H3,(H,25,26,31)/t16-,17-,19?,23-/m1/s1
• InChIKey: SSHCSPPIHNOWQB-BAEMNBJISA-N
• XLogP: 2.89
• TPSA: 108.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one (CID 163407773) is (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one.

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

The canonical SMILES for (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one is Cc1cc(C(C(=O)N2C[C@H](O)C[C@@H]2C2=N[C@](C)(c3ccc(Br)cc3)C(=O)N2)C(C)C)on1.

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

The InChIKey is SSHCSPPIHNOWQB-BAEMNBJISA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-12(2)19(18-9-13(3)27-32-18)21(30)28-11-16(29)10-17(28)20-25-22(31)23(4,26-20)14-5-7-15(24)8-6-14/h5-9,12,16-17,19,29H,10-11H2,1-4H3,(H,25,26,31)/t16-,17-,19?,23-/m1/s1.

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

(4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one has a molecular weight of 503.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(4-bromophenyl)-2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one is sourced from PubChem (CID 163407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).