5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid

C42H82N2O14P2 — CID 58338839

About 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid

5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 58338839) has the molecular formula C42H82N2O14P2 and a molecular weight of 901.07 g/mol. Its IUPAC name is 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid
• PubChem CID: 58338839
• Molecular Formula: C42H82N2O14P2
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.52
• IUPAC Name: 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid
• SMILES: CCOP(=O)(OCC)C(N(OC(CC(C)(C)C(=O)O)C(=O)OCCCCOC(=O)C(CC(C)(C)C(=O)O)ON(C(C(C)(C)C)P(C)(C)=O)C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C42H82N2O14P2/c1-21-55-60(52,56-22-2)34(38(6,7)8)44(40(12,13)14)58-30(28-42(17,18)36(49)50)32(46)54-26-24-23-25-53-31(45)29(27-41(15,16)35(47)48)57-43(39(9,10)11)33(37(3,4)5)59(19,20)51/h29-30,33-34H,21-28H2,1-20H3,(H,47,48)(H,49,50)
• InChIKey: CQWTYCNRCFYEKT-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 204.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid (CID 58338839) is 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid is CCOP(=O)(OCC)C(N(OC(CC(C)(C)C(=O)O)C(=O)OCCCCOC(=O)C(CC(C)(C)C(=O)O)ON(C(C(C)(C)C)P(C)(C)=O)C(C)(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid?

The InChIKey is CQWTYCNRCFYEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2O14P2/c1-21-55-60(52,56-22-2)34(38(6,7)8)44(40(12,13)14)58-30(28-42(17,18)36(49)50)32(46)54-26-24-23-25-53-31(45)29(27-41(15,16)35(47)48)57-43(39(9,10)11)33(37(3,4)5)59(19,20)51/h29-30,33-34H,21-28H2,1-20H3,(H,47,48)(H,49,50).

What are the key properties of 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid?

5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 901.07 g/mol, XLogP of 9.29, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-4-[tert-butyl-(1-dimethylphosphoryl-2,2-dimethylpropyl)amino]oxy-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 58338839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).