(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C26H28N2O5 — CID 59044925

About (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59044925) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59044925
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C26H28N2O5/c1-16-10-11-19-21(12-16)27-20(17-8-6-5-7-9-17)14-23(19)32-18-13-22(24(29)30)28(15-18)25(31)33-26(2,3)4/h5-12,14,18,22H,13,15H2,1-4H3,(H,29,30)/t18-,22+/m1/s1
• InChIKey: QYAIDYIPRWEDHG-GCJKJVERSA-N
• XLogP: 5.05
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 59044925) is (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QYAIDYIPRWEDHG-GCJKJVERSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-10-11-19-21(12-16)27-20(17-8-6-5-7-9-17)14-23(19)32-18-13-22(24(29)30)28(15-18)25(31)33-26(2,3)4/h5-12,14,18,22H,13,15H2,1-4H3,(H,29,30)/t18-,22+/m1/s1.

What are the key properties of (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59044925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).