(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid

C36H43FN2O8 — CID 54198444

About (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54198444) has the molecular formula C36H43FN2O8 and a molecular weight of 650.74 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54198444
• Molecular Formula: C36H43FN2O8
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.30
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)C(C(=O)O)[C@@H]1c1ccc(OCCOCCOC)cc1
• InChI: InChI=1S/C36H43FN2O8/c1-4-23-18-27(37)19-24(5-2)34(23)38-32(40)22-39-21-29(26-8-11-30-31(20-26)47-17-16-46-30)33(36(41)42)35(39)25-6-9-28(10-7-25)45-15-14-44-13-12-43-3/h6-11,18-20,29,33,35H,4-5,12-17,21-22H2,1-3H3,(H,38,40)(H,41,42)/t29-,33?,35+/m1/s1
• InChIKey: PNMRRRHAYJCXTA-OZXJENOHSA-N
• XLogP: 5.24
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid (CID 54198444) is (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid is CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)C(C(=O)O)[C@@H]1c1ccc(OCCOCCOC)cc1.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PNMRRRHAYJCXTA-OZXJENOHSA-N. The full InChI is InChI=1S/C36H43FN2O8/c1-4-23-18-27(37)19-24(5-2)34(23)38-32(40)22-39-21-29(26-8-11-30-31(20-26)47-17-16-46-30)33(36(41)42)35(39)25-6-9-28(10-7-25)45-15-14-44-13-12-43-3/h6-11,18-20,29,33,35H,4-5,12-17,21-22H2,1-3H3,(H,38,40)(H,41,42)/t29-,33?,35+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 650.74 g/mol, XLogP of 5.24, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54198444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).