1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid

C30H41N3O6 — CID 20830782

About 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid

1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 20830782) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20830782
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CC(C)CCC)c1cccnc1
• InChI: InChI=1S/C30H41N3O6/c1-5-7-12-33(22-10-8-11-31-16-22)27(34)18-32-17-23(28(30(35)36)24(32)13-20(3)9-6-2)21-14-25(37-4)29-26(15-21)38-19-39-29/h8,10-11,14-16,20,23-24,28H,5-7,9,12-13,17-19H2,1-4H3,(H,35,36)
• InChIKey: RJZZKZKEPVTWPM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (CID 20830782) is 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CC(C)CCC)c1cccnc1.

What is the InChIKey of 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?

The InChIKey is RJZZKZKEPVTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-5-7-12-33(22-10-8-11-31-16-22)27(34)18-32-17-23(28(30(35)36)24(32)13-20(3)9-6-2)21-14-25(37-4)29-26(15-21)38-19-39-29/h8,10-11,14-16,20,23-24,28H,5-7,9,12-13,17-19H2,1-4H3,(H,35,36).

What are the key properties of 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid?

1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 539.67 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).