3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide

C28H54N10O11 — CID 164702946

About 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide (PubChem CID 164702946) has the molecular formula C28H54N10O11 and a molecular weight of 706.80 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide
• PubChem CID: 164702946
• Molecular Formula: C28H54N10O11
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.40
• IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide
• SMILES: [N-]=[N+]=NCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCN=[N+]=[N-])NC(=O)CCOCCOCCOCCOCCN
• InChI: InChI=1S/C28H54N10O11/c29-4-12-43-18-20-47-22-21-46-19-17-42-9-3-28(41)36-25(23-48-10-1-26(39)32-5-13-44-15-7-34-37-30)24-49-11-2-27(40)33-6-14-45-16-8-35-38-31/h25H,1-24,29H2,(H,32,39)(H,33,40)(H,36,41)
• InChIKey: HFAZLMIBUOMUPR-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 284.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide?

The IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide (CID 164702946) is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide?

The canonical SMILES for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide is [N-]=[N+]=NCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCN=[N+]=[N-])NC(=O)CCOCCOCCOCCOCCN.

What is the InChIKey of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide?

The InChIKey is HFAZLMIBUOMUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N10O11/c29-4-12-43-18-20-47-22-21-46-19-17-42-9-3-28(41)36-25(23-48-10-1-26(39)32-5-13-44-15-7-34-37-30)24-49-11-2-27(40)33-6-14-45-16-8-35-38-31/h25H,1-24,29H2,(H,32,39)(H,33,40)(H,36,41).

What are the key properties of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide?

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide has a molecular weight of 706.80 g/mol, XLogP of -0.41, 37 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide is sourced from PubChem (CID 164702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).