4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C34H42FN3O7 — CID 22322621

About 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 22322621) has the molecular formula C34H42FN3O7 and a molecular weight of 623.72 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 22322621
• Molecular Formula: C34H42FN3O7
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.30
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1C(=O)CCC1=O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C34H42FN3O7/c1-4-6-23(7-5-2)38(24-9-10-26(35)21(3)16-24)32(41)19-36-18-25(22-8-11-28-29(17-22)45-20-44-28)33(34(42)43)27(36)14-15-37-30(39)12-13-31(37)40/h8-11,16-17,23,25,27,33H,4-7,12-15,18-20H2,1-3H3,(H,42,43)
• InChIKey: UUUVZKVFCDEISV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 22322621) is 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1C(=O)CCC1=O)c1ccc(F)c(C)c1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UUUVZKVFCDEISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O7/c1-4-6-23(7-5-2)38(24-9-10-26(35)21(3)16-24)32(41)19-36-18-25(22-8-11-28-29(17-22)45-20-44-28)33(34(42)43)27(36)14-15-37-30(39)12-13-31(37)40/h8-11,16-17,23,25,27,33H,4-7,12-15,18-20H2,1-3H3,(H,42,43).

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

4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 623.72 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).