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

C34H39FN2O6 — CID 54010571

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

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 54010571) has the molecular formula C34H39FN2O6 and a molecular weight of 590.69 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54010571
• Molecular Formula: C34H39FN2O6
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCOc1ccc([C@H]2C(C(=O)O)[C@@H](c3cc4c(cc3F)OCO4)CN2CC(=O)Nc2c(CC)cc(C)cc2CC)cc1
• InChI: InChI=1S/C34H39FN2O6/c1-5-12-41-24-10-8-23(9-11-24)33-31(34(39)40)26(25-15-28-29(16-27(25)35)43-19-42-28)17-37(33)18-30(38)36-32-21(6-2)13-20(4)14-22(32)7-3/h8-11,13-16,26,31,33H,5-7,12,17-19H2,1-4H3,(H,36,38)(H,39,40)/t26-,31?,33+/m1/s1
• InChIKey: KSBAYEHSAINHBN-JYHHRUKYSA-N
• XLogP: 6.26
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	6.26
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]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (CID 54010571) is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is CCCOc1ccc([C@H]2C(C(=O)O)[C@@H](c3cc4c(cc3F)OCO4)CN2CC(=O)Nc2c(CC)cc(C)cc2CC)cc1.

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

The InChIKey is KSBAYEHSAINHBN-JYHHRUKYSA-N. The full InChI is InChI=1S/C34H39FN2O6/c1-5-12-41-24-10-8-23(9-11-24)33-31(34(39)40)26(25-15-28-29(16-27(25)35)43-19-42-28)17-37(33)18-30(38)36-32-21(6-2)13-20(4)14-22(32)7-3/h8-11,13-16,26,31,33H,5-7,12,17-19H2,1-4H3,(H,36,38)(H,39,40)/t26-,31?,33+/m1/s1.

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

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 590.69 g/mol, XLogP of 6.26, 11 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]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54010571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).