[5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate

C21H36N4O11 — CID 175631466

About [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 175631466) has the molecular formula C21H36N4O11 and a molecular weight of 520.54 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 175631466
• Molecular Formula: C21H36N4O11
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.24
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCCNNC(=O)CN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C21H36N4O11/c1-12(26)24-18-20(35-15(4)29)19(34-14(3)28)16(11-33-13(2)27)36-21(18)32-9-8-31-7-5-6-23-25-17(30)10-22/h16,18-21,23H,5-11,22H2,1-4H3,(H,24,26)(H,25,30)
• InChIKey: MZDWURDOWTWVPS-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 202.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate (CID 175631466) is [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCCNNC(=O)CN)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is MZDWURDOWTWVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O11/c1-12(26)24-18-20(35-15(4)29)19(34-14(3)28)16(11-33-13(2)27)36-21(18)32-9-8-31-7-5-6-23-25-17(30)10-22/h16,18-21,23H,5-11,22H2,1-4H3,(H,24,26)(H,25,30).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 520.54 g/mol, XLogP of -2.35, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[2-[3-[2-(2-aminoacetyl)hydrazinyl]propoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 175631466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).