(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C33H35FN2O6 — CID 54336005

About (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54336005) has the molecular formula C33H35FN2O6 and a molecular weight of 574.65 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54336005
• Molecular Formula: C33H35FN2O6
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.25
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C33H35FN2O6/c1-4-19-10-18(3)11-20(5-2)30(19)35-28(37)16-36-15-24(23-13-25(34)32-27(14-23)41-17-42-32)29(33(38)39)31(36)22-6-7-26-21(12-22)8-9-40-26/h6-7,10-14,24,29,31H,4-5,8-9,15-17H2,1-3H3,(H,35,37)(H,38,39)/t24-,29?,31+/m1/s1
• InChIKey: TVMWTCMDUQXEMM-IHNVFSFMSA-N
• XLogP: 5.40
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 54336005) is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc2c(c1)CCO2.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is TVMWTCMDUQXEMM-IHNVFSFMSA-N. The full InChI is InChI=1S/C33H35FN2O6/c1-4-19-10-18(3)11-20(5-2)30(19)35-28(37)16-36-15-24(23-13-25(34)32-27(14-23)41-17-42-32)29(33(38)39)31(36)22-6-7-26-21(12-22)8-9-40-26/h6-7,10-14,24,29,31H,4-5,8-9,15-17H2,1-3H3,(H,35,37)(H,38,39)/t24-,29?,31+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 574.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54336005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).