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

C34H38F2N2O6 — CID 54065349

About (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(2-fluoro-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-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 54065349) has the molecular formula C34H38F2N2O6 and a molecular weight of 608.68 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-(2-fluoro-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-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54065349
• Molecular Formula: C34H38F2N2O6
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.27
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(2-fluoro-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)c(F)c1
• InChI: InChI=1S/C34H38F2N2O6/c1-5-10-42-22-8-9-23(26(35)13-22)33-31(34(40)41)25(24-14-28-29(15-27(24)36)44-18-43-28)16-38(33)17-30(39)37-32-20(6-2)11-19(4)12-21(32)7-3/h8-9,11-15,25,31,33H,5-7,10,16-18H2,1-4H3,(H,37,39)(H,40,41)/t25-,31?,33+/m1/s1
• InChIKey: MCNXRRHJADBDSL-PFFIXODFSA-N
• XLogP: 6.40
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.40
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]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(2-fluoro-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-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid (CID 54065349) is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(2-fluoro-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-(2-fluoro-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-(2-fluoro-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)c(F)c1.

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-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is MCNXRRHJADBDSL-PFFIXODFSA-N. The full InChI is InChI=1S/C34H38F2N2O6/c1-5-10-42-22-8-9-23(26(35)13-22)33-31(34(40)41)25(24-14-28-29(15-27(24)36)44-18-43-28)16-38(33)17-30(39)37-32-20(6-2)11-19(4)12-21(32)7-3/h8-9,11-15,25,31,33H,5-7,10,16-18H2,1-4H3,(H,37,39)(H,40,41)/t25-,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-(2-fluoro-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-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 608.68 g/mol, XLogP of 6.40, 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-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54065349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).