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

C28H33N5O5 — CID 20870388

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 20870388) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20870388
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCn1ccnc1)c1cccnc1
• InChI: InChI=1S/C28H33N5O5/c1-2-3-11-33(21-5-4-9-29-15-21)26(34)17-32-16-22(20-6-7-24-25(14-20)38-19-37-24)27(28(35)36)23(32)8-12-31-13-10-30-18-31/h4-7,9-10,13-15,18,22-23,27H,2-3,8,11-12,16-17,19H2,1H3,(H,35,36)
• InChIKey: KOOLCPWZYNWFPQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.02 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	519.60
LogP ≤ 5	3.40
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-imidazol-1-ylethyl)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-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 20870388) is 4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)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-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCn1ccnc1)c1cccnc1.

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

The InChIKey is KOOLCPWZYNWFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-2-3-11-33(21-5-4-9-29-15-21)26(34)17-32-16-22(20-6-7-24-25(14-20)38-19-37-24)27(28(35)36)23(32)8-12-31-13-10-30-18-31/h4-7,9-10,13-15,18,22-23,27H,2-3,8,11-12,16-17,19H2,1H3,(H,35,36).

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

4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of 3.40, 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-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20870388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).