5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid

C29H39N3O8S — CID 123704286

About 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid

5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid (PubChem CID 123704286) has the molecular formula C29H39N3O8S and a molecular weight of 589.71 g/mol. Its IUPAC name is 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid
• PubChem CID: 123704286
• Molecular Formula: C29H39N3O8S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.25
• IUPAC Name: 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid
• SMILES: CCNC1C(O)CC(OCCCSCC)(C(=O)O)OC1C(NO)C(=O)CNC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H39N3O8S/c1-3-30-24-22(33)17-29(28(36)37,39-15-8-16-41-4-2)40-26(24)25(32-38)23(34)18-31-27(35)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h5-7,9-14,22,24-26,30,32-33,38H,3-4,8,15-18H2,1-2H3,(H,31,35)(H,36,37)
• InChIKey: OCHHNJHHUXOJSI-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 166.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid?

The IUPAC name of 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid (CID 123704286) is 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid.

What is the SMILES notation for 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid?

The canonical SMILES for 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid is CCNC1C(O)CC(OCCCSCC)(C(=O)O)OC1C(NO)C(=O)CNC(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid?

The InChIKey is OCHHNJHHUXOJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O8S/c1-3-30-24-22(33)17-29(28(36)37,39-15-8-16-41-4-2)40-26(24)25(32-38)23(34)18-31-27(35)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h5-7,9-14,22,24-26,30,32-33,38H,3-4,8,15-18H2,1-2H3,(H,31,35)(H,36,37).

What are the key properties of 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid?

5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid has a molecular weight of 589.71 g/mol, XLogP of 2.07, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylamino)-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[1-(hydroxyamino)-2-oxo-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylic acid is sourced from PubChem (CID 123704286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).