2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid

About 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid

2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid (PubChem CID 160857525) has the molecular formula C32H61N3O11 and a molecular weight of 663.85 g/mol. Its IUPAC name is 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid.

Molecular Properties

Compound Name	2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid
PubChem CID	160857525
Molecular Formula	C32H61N3O11
Molecular Weight	663.85 g/mol
Exact Mass	663.43
IUPAC Name	2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid
SMILES	CCOCCOCCC(=O)NC(CCCCN)C(=O)CCCOCCOCCOCCOCCC(=O)CC(CCCCN)C(=O)O
InChI	InChI=1S/C32H61N3O11/c1-2-41-18-19-44-17-12-31(38)35-29(9-4-6-14-34)30(37)10-7-15-42-20-22-45-24-25-46-23-21-43-16-11-28(36)26-27(32(39)40)8-3-5-13-33/h27,29H,2-26,33-34H2,1H3,(H,35,38)(H,39,40)
InChIKey	LRENPPSUOBDPEW-UHFFFAOYSA-N
XLogP	1.64
TPSA	207.96 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	36
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?

The IUPAC name of 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid (CID 160857525) is 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid.

What is the SMILES notation for 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?

The canonical SMILES for 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid is CCOCCOCCC(=O)NC(CCCCN)C(=O)CCCOCCOCCOCCOCCC(=O)CC(CCCCN)C(=O)O.

What is the InChIKey of 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?

The InChIKey is LRENPPSUOBDPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3O11/c1-2-41-18-19-44-17-12-31(38)35-29(9-4-6-14-34)30(37)10-7-15-42-20-22-45-24-25-46-23-21-43-16-11-28(36)26-27(32(39)40)8-3-5-13-33/h27,29H,2-26,33-34H2,1H3,(H,35,38)(H,39,40).

What are the key properties of 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?

2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid has a molecular weight of 663.85 g/mol, XLogP of 1.64, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminobutyl)-6-[2-[2-[2-[9-amino-5-[3-(2-ethoxyethoxy)propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid is sourced from PubChem (CID 160857525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).