6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid

C30H53N2O14PS — CID 59728814

About 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid

6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid (PubChem CID 59728814) has the molecular formula C30H53N2O14PS and a molecular weight of 728.79 g/mol. Its IUPAC name is 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid
• PubChem CID: 59728814
• Molecular Formula: C30H53N2O14PS
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.30
• IUPAC Name: 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid
• SMILES: COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)C1C(=O)CC(SCCCCCCOP(C)(=O)O)C1=O
• InChI: InChI=1S/C30H53N2O14PS/c1-40-13-15-42-17-19-44-29(36)31-11-7-6-10-23(32-30(37)45-20-18-43-16-14-41-2)27(34)26-24(33)22-25(28(26)35)48-21-9-5-4-8-12-46-47(3,38)39/h23,25-26H,4-22H2,1-3H3,(H,31,36)(H,32,37)(H,38,39)
• InChIKey: LRPAWDGNTQMUSK-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 211.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid?

The IUPAC name of 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid (CID 59728814) is 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid.

What is the SMILES notation for 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid?

The canonical SMILES for 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid is COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)C1C(=O)CC(SCCCCCCOP(C)(=O)O)C1=O.

What is the InChIKey of 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid?

The InChIKey is LRPAWDGNTQMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N2O14PS/c1-40-13-15-42-17-19-44-29(36)31-11-7-6-10-23(32-30(37)45-20-18-43-16-14-41-2)27(34)26-24(33)22-25(28(26)35)48-21-9-5-4-8-12-46-47(3,38)39/h23,25-26H,4-22H2,1-3H3,(H,31,36)(H,32,37)(H,38,39).

What are the key properties of 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid?

6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid has a molecular weight of 728.79 g/mol, XLogP of 2.52, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid is sourced from PubChem (CID 59728814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).