(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid

C29H44N2O6 — CID 58849148

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid (PubChem CID 58849148) has the molecular formula C29H44N2O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58849148
• Molecular Formula: C29H44N2O6
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.32
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(OCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C=C(C)C
• InChI: InChI=1S/C29H44N2O6/c1-7-9-12-31(37-13-8-2)26(32)18-30-17-22(21-10-11-24-25(14-21)36-19-35-24)27(28(33)34)23(30)16-29(5,6)15-20(3)4/h10-11,14-15,22-23,27H,7-9,12-13,16-19H2,1-6H3,(H,33,34)/t22-,23+,27-/m1/s1
• InChIKey: FQLDFNSLHPIVAB-QSEAXJEQSA-N
• XLogP: 5.24
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid (CID 58849148) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid is CCCCN(OCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C=C(C)C.

What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FQLDFNSLHPIVAB-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H44N2O6/c1-7-9-12-31(37-13-8-2)26(32)18-30-17-22(21-10-11-24-25(14-21)36-19-35-24)27(28(33)34)23(30)16-29(5,6)15-20(3)4/h10-11,14-15,22-23,27H,7-9,12-13,16-19H2,1-6H3,(H,33,34)/t22-,23+,27-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid has a molecular weight of 516.68 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).