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

C26H39N5O6 — CID 20830114

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830114) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830114
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1CCN(C)C1=O
• InChI: InChI=1S/C26H39N5O6/c1-3-4-9-29(11-8-27)23(32)16-31-15-19(18-5-6-21-22(14-18)37-17-36-21)24(25(33)34)20(31)7-10-30-13-12-28(2)26(30)35/h5-6,14,19-20,24H,3-4,7-13,15-17,27H2,1-2H3,(H,33,34)
• InChIKey: YOIAAYKUGNQTMI-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 128.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830114) is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN1CCN(C)C1=O.

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

The InChIKey is YOIAAYKUGNQTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-3-4-9-29(11-8-27)23(32)16-31-15-19(18-5-6-21-22(14-18)37-17-36-21)24(25(33)34)20(31)7-10-30-13-12-28(2)26(30)35/h5-6,14,19-20,24H,3-4,7-13,15-17,27H2,1-2H3,(H,33,34).

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 517.63 g/mol, XLogP of 1.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).