1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C28H43N5O7 — CID 20830311

About 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830311) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830311
• Molecular Formula: C28H43N5O7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1CCN(C)C1=O
• InChI: InChI=1S/C28H43N5O7/c1-4-5-9-31(10-6-8-29)24(34)17-33-16-20(19-14-22(38-3)26-23(15-19)39-18-40-26)25(27(35)36)21(33)7-11-32-13-12-30(2)28(32)37/h14-15,20-21,25H,4-13,16-18,29H2,1-3H3,(H,35,36)
• InChIKey: VXOIEIGROTUWIW-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830311) is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-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-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1CCN(C)C1=O.

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

The InChIKey is VXOIEIGROTUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-4-5-9-31(10-6-8-29)24(34)17-33-16-20(19-14-22(38-3)26-23(15-19)39-18-40-26)25(27(35)36)21(33)7-11-32-13-12-30(2)28(32)37/h14-15,20-21,25H,4-13,16-18,29H2,1-3H3,(H,35,36).

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

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 1.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).