(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane

C35H43NO6 — CID 162091326

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane (PubChem CID 162091326) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane
• PubChem CID: 162091326
• Molecular Formula: C35H43NO6
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.31
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane
• SMILES: C.CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Cc2c(CC)cccc2CC)cc1
• InChI: InChI=1S/C34H39NO6.CH4/c1-4-16-39-27-13-10-24(11-14-27)33-32(34(37)38)29(25-12-15-30-31(17-25)41-21-40-30)20-35(33)19-26(36)18-28-22(5-2)8-7-9-23(28)6-3;/h7-15,17,29,32-33H,4-6,16,18-21H2,1-3H3,(H,37,38);1H4/t29-,32-,33+;/m1./s1
• InChIKey: ZDQOSKHJTZJVKW-QFBDCMTQSA-N
• XLogP: 6.62
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane (CID 162091326) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane.

What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane?

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane is C.CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Cc2c(CC)cccc2CC)cc1.

What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane?

The InChIKey is ZDQOSKHJTZJVKW-QFBDCMTQSA-N. The full InChI is InChI=1S/C34H39NO6.CH4/c1-4-16-39-27-13-10-24(11-14-27)33-32(34(37)38)29(25-12-15-30-31(17-25)41-21-40-30)20-35(33)19-26(36)18-28-22(5-2)8-7-9-23(28)6-3;/h7-15,17,29,32-33H,4-6,16,18-21H2,1-3H3,(H,37,38);1H4/t29-,32-,33+;/m1./s1.

What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane?

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane has a molecular weight of 573.73 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane is sourced from PubChem (CID 162091326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).