2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid

C37H69NO19S — CID 59124933

About 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid

2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 59124933) has the molecular formula C37H69NO19S and a molecular weight of 864.01 g/mol. Its IUPAC name is 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid
• PubChem CID: 59124933
• Molecular Formula: C37H69NO19S
• Molecular Weight: 864.01 g/mol
• Exact Mass: 863.42
• IUPAC Name: 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid
• SMILES: CCCOC(=O)C(C(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(C)(C)C(=O)OC
• InChI: InChI=1S/C37H69NO19S/c1-8-10-56-34(42)31(37(5,6)35(43)47-7)30(32(40)38-36(3,4)28-58(44,45)46)29(2)33(41)57-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-13-12-48-11-9-39/h29-31,39H,8-28H2,1-7H3,(H,38,40)(H,44,45,46)
• InChIKey: UOPXLTUACLLXQH-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 256.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.01
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid?

The IUPAC name of 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid (CID 59124933) is 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid.

What is the SMILES notation for 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid?

The canonical SMILES for 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid is CCCOC(=O)C(C(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(C)(C)C(=O)OC.

What is the InChIKey of 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid?

The InChIKey is UOPXLTUACLLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69NO19S/c1-8-10-56-34(42)31(37(5,6)35(43)47-7)30(32(40)38-36(3,4)28-58(44,45)46)29(2)33(41)57-27-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-16-50-15-14-49-13-12-48-11-9-39/h29-31,39H,8-28H2,1-7H3,(H,38,40)(H,44,45,46).

What are the key properties of 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid?

2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 864.01 g/mol, XLogP of 0.46, 38 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 59124933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).