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

C28H32N4O6 — CID 20870393

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20870393) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20870393
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCc1ncco1)c1cccnc1
• InChI: InChI=1S/C28H32N4O6/c1-2-3-12-32(20-5-4-10-29-15-20)26(33)17-31-16-21(19-6-8-23-24(14-19)38-18-37-23)27(28(34)35)22(31)7-9-25-30-11-13-36-25/h4-6,8,10-11,13-15,21-22,27H,2-3,7,9,12,16-18H2,1H3,(H,34,35)
• InChIKey: SLRHDYWVJIZALC-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20870393) is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCc1ncco1)c1cccnc1.

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

The InChIKey is SLRHDYWVJIZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-2-3-12-32(20-5-4-10-29-15-20)26(33)17-31-16-21(19-6-8-23-24(14-19)38-18-37-23)27(28(34)35)22(31)7-9-25-30-11-13-36-25/h4-6,8,10-11,13-15,21-22,27H,2-3,7,9,12,16-18H2,1H3,(H,34,35).

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 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(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).