(2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid

C34H38ClFN2O8 — CID 54507293

About (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54507293) has the molecular formula C34H38ClFN2O8 and a molecular weight of 657.13 g/mol. Its IUPAC name is (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54507293
• Molecular Formula: C34H38ClFN2O8
• Molecular Weight: 657.13 g/mol
• Exact Mass: 656.23
• IUPAC Name: (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(Cl)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCOCCOC)cc1
• InChI: InChI=1S/C34H38ClFN2O8/c1-4-20-12-24(35)13-21(5-2)31(20)37-29(39)17-38-16-26(23-14-27(36)33-28(15-23)45-19-46-33)30(34(40)41)32(38)22-6-8-25(9-7-22)44-18-43-11-10-42-3/h6-9,12-15,26,30,32H,4-5,10-11,16-19H2,1-3H3,(H,37,39)(H,40,41)/t26-,30?,32+/m1/s1
• InChIKey: YGPOUPBTLBTYJZ-TULMOROLSA-N
• XLogP: 5.81
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.13
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54507293) is (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cc(Cl)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCOCCOC)cc1.

What is the InChIKey of (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YGPOUPBTLBTYJZ-TULMOROLSA-N. The full InChI is InChI=1S/C34H38ClFN2O8/c1-4-20-12-24(35)13-21(5-2)31(20)37-29(39)17-38-16-26(23-14-27(36)33-28(15-23)45-19-46-33)30(34(40)41)32(38)22-6-8-25(9-7-22)44-18-43-11-10-42-3/h6-9,12-15,26,30,32H,4-5,10-11,16-19H2,1-3H3,(H,37,39)(H,40,41)/t26-,30?,32+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 657.13 g/mol, XLogP of 5.81, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54507293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).