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

C35H42N2O6 — CID 54380036

About (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54380036) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54380036
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C35H42N2O6/c1-6-23-9-8-10-24(7-2)32(23)36-30(38)18-37-17-28(27-15-16-29-34(22(27)5)43-20-42-29)31(35(39)40)33(37)25-11-13-26(14-12-25)41-19-21(3)4/h8-16,21,28,31,33H,6-7,17-20H2,1-5H3,(H,36,38)(H,39,40)/t28-,31?,33+/m1/s1
• InChIKey: UZGJBZBXURYYBA-RXWNCDSGSA-N
• XLogP: 6.36
• 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	586.73
LogP ≤ 5	6.36
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-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54380036) is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-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-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCC(C)C)cc1.

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

The InChIKey is UZGJBZBXURYYBA-RXWNCDSGSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-6-23-9-8-10-24(7-2)32(23)36-30(38)18-37-17-28(27-15-16-29-34(22(27)5)43-20-42-29)31(35(39)40)33(37)25-11-13-26(14-12-25)41-19-21(3)4/h8-16,21,28,31,33H,6-7,17-20H2,1-5H3,(H,36,38)(H,39,40)/t28-,31?,33+/m1/s1.

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

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 586.73 g/mol, XLogP of 6.36, 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-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54380036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).