[3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate

C23H29IN2O10 — CID 23598267

About [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate (PubChem CID 23598267) has the molecular formula C23H29IN2O10 and a molecular weight of 620.39 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate
• PubChem CID: 23598267
• Molecular Formula: C23H29IN2O10
• Molecular Weight: 620.39 g/mol
• Exact Mass: 620.09
• IUPAC Name: [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC(C)=O)C(NCCNC(=O)c2ccc(I)cc2)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C23H29IN2O10/c1-12(27)32-11-18-20(33-13(2)28)21(34-14(3)29)19(23(36-18)35-15(4)30)25-9-10-26-22(31)16-5-7-17(24)8-6-16/h5-8,18-21,23,25H,9-11H2,1-4H3,(H,26,31)
• InChIKey: ZWCDAETYTRLAEG-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 155.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.39
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate (CID 23598267) is [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NCCNC(=O)c2ccc(I)cc2)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate?

The InChIKey is ZWCDAETYTRLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN2O10/c1-12(27)32-11-18-20(33-13(2)28)21(34-14(3)29)19(23(36-18)35-15(4)30)25-9-10-26-22(31)16-5-7-17(24)8-6-16/h5-8,18-21,23,25H,9-11H2,1-4H3,(H,26,31).

What are the key properties of [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate?

[3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate has a molecular weight of 620.39 g/mol, XLogP of 0.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,6-triacetyloxy-5-[2-[(4-iodobenzoyl)amino]ethylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 23598267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).