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

C35H41FN2O6 — CID 54110641

About (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54110641) has the molecular formula C35H41FN2O6 and a molecular weight of 604.72 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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54110641
• Molecular Formula: C35H41FN2O6
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.29
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2cc3c(cc2F)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C35H41FN2O6/c1-6-22-12-21(5)13-23(7-2)33(22)37-31(39)17-38-16-27(26-14-29-30(15-28(26)36)44-19-43-29)32(35(40)41)34(38)24-8-10-25(11-9-24)42-18-20(3)4/h8-15,20,27,32,34H,6-7,16-19H2,1-5H3,(H,37,39)(H,40,41)/t27-,32?,34+/m1/s1
• InChIKey: NGVSCZQEMYBUDH-VWYBQGQFSA-N
• XLogP: 6.50
• 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	604.72
LogP ≤ 5	6.50
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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54110641) is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2cc3c(cc2F)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NGVSCZQEMYBUDH-VWYBQGQFSA-N. The full InChI is InChI=1S/C35H41FN2O6/c1-6-22-12-21(5)13-23(7-2)33(22)37-31(39)17-38-16-27(26-14-29-30(15-28(26)36)44-19-43-29)32(35(40)41)34(38)24-8-10-25(11-9-24)42-18-20(3)4/h8-15,20,27,32,34H,6-7,16-19H2,1-5H3,(H,37,39)(H,40,41)/t27-,32?,34+/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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 604.72 g/mol, XLogP of 6.50, 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-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54110641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).