3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide

C26H41N3O10 — CID 172948584

About 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide

3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide (PubChem CID 172948584) has the molecular formula C26H41N3O10 and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide
• PubChem CID: 172948584
• Molecular Formula: C26H41N3O10
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.28
• IUPAC Name: 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide
• SMILES: C#CCOCC(COCC#C)(COCC#C)NC(=O)CCOCCOCCOCCOCCNC(=O)CON
• InChI: InChI=1S/C26H41N3O10/c1-4-9-36-21-26(22-37-10-5-2,23-38-11-6-3)29-24(30)7-12-32-14-16-34-18-19-35-17-15-33-13-8-28-25(31)20-39-27/h1-3H,7-23,27H2,(H,28,31)(H,29,30)
• InChIKey: BYEVRUUXRVQBQR-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide?

The IUPAC name of 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide (CID 172948584) is 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide?

The canonical SMILES for 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide is C#CCOCC(COCC#C)(COCC#C)NC(=O)CCOCCOCCOCCOCCNC(=O)CON.

What is the InChIKey of 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide?

The InChIKey is BYEVRUUXRVQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O10/c1-4-9-36-21-26(22-37-10-5-2,23-38-11-6-3)29-24(30)7-12-32-14-16-34-18-19-35-17-15-33-13-8-28-25(31)20-39-27/h1-3H,7-23,27H2,(H,28,31)(H,29,30).

What are the key properties of 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide?

3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide has a molecular weight of 555.63 g/mol, XLogP of -1.75, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide is sourced from PubChem (CID 172948584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).