4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C26H39N3O8S — CID 20870335

About 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870335) has the molecular formula C26H39N3O8S and a molecular weight of 553.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870335
• Molecular Formula: C26H39N3O8S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1CCCS1(=O)=O
• InChI: InChI=1S/C26H39N3O8S/c1-2-3-9-27(10-4-13-30)24(31)17-28-16-20(19-6-7-22-23(15-19)37-18-36-22)25(26(32)33)21(28)8-12-29-11-5-14-38(29,34)35/h6-7,15,20-21,25,30H,2-5,8-14,16-18H2,1H3,(H,32,33)
• InChIKey: CCFPQTRNECXONT-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20870335) is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1CCCS1(=O)=O.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is CCFPQTRNECXONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O8S/c1-2-3-9-27(10-4-13-30)24(31)17-28-16-20(19-6-7-22-23(15-19)37-18-36-22)25(26(32)33)21(28)8-12-29-11-5-14-38(29,34)35/h6-7,15,20-21,25,30H,2-5,8-14,16-18H2,1H3,(H,32,33).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 553.68 g/mol, XLogP of 1.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).