4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C39H46FN3O5 — CID 20870106

About 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870106) has the molecular formula C39H46FN3O5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870106
• Molecular Formula: C39H46FN3O5
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.34
• IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1Cc2ccccc2C1=O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C39H46FN3O5/c1-4-8-29(9-5-2)43(30-13-14-33(40)25(3)20-30)36(44)24-42-23-32(26-12-15-35-27(21-26)17-19-48-35)37(39(46)47)34(42)16-18-41-22-28-10-6-7-11-31(28)38(41)45/h6-7,10-15,20-21,29,32,34,37H,4-5,8-9,16-19,22-24H2,1-3H3,(H,46,47)
• InChIKey: JMCBFPOXUYIIAU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20870106) is 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1Cc2ccccc2C1=O)c1ccc(F)c(C)c1.

What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is JMCBFPOXUYIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN3O5/c1-4-8-29(9-5-2)43(30-13-14-33(40)25(3)20-30)36(44)24-42-23-32(26-12-15-35-27(21-26)17-19-48-35)37(39(46)47)34(42)16-18-41-22-28-10-6-7-11-31(28)38(41)45/h6-7,10-15,20-21,29,32,34,37H,4-5,8-9,16-19,22-24H2,1-3H3,(H,46,47).

What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 655.81 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).