5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide

C29H37N3O8S — CID 123920737

About 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide

5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide (PubChem CID 123920737) has the molecular formula C29H37N3O8S and a molecular weight of 587.70 g/mol. Its IUPAC name is 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide
• PubChem CID: 123920737
• Molecular Formula: C29H37N3O8S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.23
• IUPAC Name: 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide
• SMILES: CCSCCCOC1(C(=O)N=O)CC(O)C(NC(C)=O)C(C(O)CCNC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C29H37N3O8S/c1-3-41-17-7-16-39-29(28(37)32-38)18-24(35)25(31-19(2)33)26(40-29)23(34)14-15-30-27(36)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h4-6,8-13,23-26,34-35H,3,7,14-18H2,1-2H3,(H,30,36)(H,31,33)
• InChIKey: WNJKDOOSTRKONC-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 163.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide?

The IUPAC name of 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide (CID 123920737) is 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide.

What is the SMILES notation for 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide?

The canonical SMILES for 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide is CCSCCCOC1(C(=O)N=O)CC(O)C(NC(C)=O)C(C(O)CCNC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide?

The InChIKey is WNJKDOOSTRKONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8S/c1-3-41-17-7-16-39-29(28(37)32-38)18-24(35)25(31-19(2)33)26(40-29)23(34)14-15-30-27(36)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h4-6,8-13,23-26,34-35H,3,7,14-18H2,1-2H3,(H,30,36)(H,31,33).

What are the key properties of 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide?

5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 2.64, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]-N-oxooxane-2-carboxamide is sourced from PubChem (CID 123920737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).