[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C31H37N3O9S — CID 22696440

About [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 22696440) has the molecular formula C31H37N3O9S and a molecular weight of 627.72 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 22696440
• Molecular Formula: C31H37N3O9S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.23
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C31H37N3O9S/c1-18-11-13-23(14-12-18)39-16-8-15-34-25-10-7-6-9-24(25)33-31(34)44-30-27(32-19(2)35)29(42-22(5)38)28(41-21(4)37)26(43-30)17-40-20(3)36/h6-7,9-14,26-30H,8,15-17H2,1-5H3,(H,32,35)
• InChIKey: YTNHQTQZPXDSME-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 144.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 22696440) is [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)NC1C(Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is YTNHQTQZPXDSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O9S/c1-18-11-13-23(14-12-18)39-16-8-15-34-25-10-7-6-9-24(25)33-31(34)44-30-27(32-19(2)35)29(42-22(5)38)28(41-21(4)37)26(43-30)17-40-20(3)36/h6-7,9-14,26-30H,8,15-17H2,1-5H3,(H,32,35).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 627.72 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 22696440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).