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

C35H47FN2O5 — CID 20870454

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

4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870454) has the molecular formula C35H47FN2O5 and a molecular weight of 594.77 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-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-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870454
• Molecular Formula: C35H47FN2O5
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.35
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: C/C=C/C(C)(C)CC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CC(=O)N(c1ccc(F)c(C)c1)C(CCC)CCC
• InChI: InChI=1S/C35H47FN2O5/c1-7-10-25(11-8-2)38(26-13-14-28(36)23(4)17-26)32(39)21-37-20-27(24-12-15-30-31(18-24)43-22-42-30)33(34(40)41)29(37)19-35(5,6)16-9-3/h9,12-18,25,27,29,33H,7-8,10-11,19-22H2,1-6H3,(H,40,41)/b16-9+
• InChIKey: UCZKIGLTJQHLKX-CXUHLZMHSA-N
• XLogP: 7.33
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-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-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 20870454) is 4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-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-[(E)-2,2-dimethylpent-3-enyl]-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-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is C/C=C/C(C)(C)CC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CC(=O)N(c1ccc(F)c(C)c1)C(CCC)CCC.

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

The InChIKey is UCZKIGLTJQHLKX-CXUHLZMHSA-N. The full InChI is InChI=1S/C35H47FN2O5/c1-7-10-25(11-8-2)38(26-13-14-28(36)23(4)17-26)32(39)21-37-20-27(24-12-15-30-31(18-24)43-22-42-30)33(34(40)41)29(37)19-35(5,6)16-9-3/h9,12-18,25,27,29,33H,7-8,10-11,19-22H2,1-6H3,(H,40,41)/b16-9+.

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

4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 594.77 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).