(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C33H38N2O8 — CID 54251879

About (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54251879) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54251879
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCO)cc1
• InChI: InChI=1S/C33H38N2O8/c1-4-20-7-6-8-21(5-2)30(20)34-28(37)18-35-17-25(23-15-26(40-3)32-27(16-23)42-19-43-32)29(33(38)39)31(35)22-9-11-24(12-10-22)41-14-13-36/h6-12,15-16,25,29,31,36H,4-5,13-14,17-19H2,1-3H3,(H,34,37)(H,38,39)/t25-,29?,31+/m1/s1
• InChIKey: QXISTUCFNZZEHJ-HNFXZRIFSA-N
• XLogP: 4.40
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 54251879) is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCO)cc1.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is QXISTUCFNZZEHJ-HNFXZRIFSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-4-20-7-6-8-21(5-2)30(20)34-28(37)18-35-17-25(23-15-26(40-3)32-27(16-23)42-19-43-32)29(33(38)39)31(35)22-9-11-24(12-10-22)41-14-13-36/h6-12,15-16,25,29,31,36H,4-5,13-14,17-19H2,1-3H3,(H,34,37)(H,38,39)/t25-,29?,31+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 590.67 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-hydroxyethoxy)phenyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54251879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).