4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C36H36N2O6 — CID 69423742

About 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69423742) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 69423742
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1
• InChI: InChI=1S/C36H36N2O6/c1-22-8-4-6-10-27(22)34(28-11-7-5-9-23(28)2)37-32(39)20-38-19-29(25-14-17-30-31(18-25)44-21-43-30)33(36(40)41)35(38)24-12-15-26(42-3)16-13-24/h4-18,29,33-35H,19-21H2,1-3H3,(H,37,39)(H,40,41)
• InChIKey: JYYUWMLSDGSJDK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 69423742) is 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is JYYUWMLSDGSJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-22-8-4-6-10-27(22)34(28-11-7-5-9-23(28)2)37-32(39)20-38-19-29(25-14-17-30-31(18-25)44-21-43-30)33(36(40)41)35(38)24-12-15-26(42-3)16-13-24/h4-18,29,33-35H,19-21H2,1-3H3,(H,37,39)(H,40,41).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 592.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69423742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).