N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide

C30H57N2O8PS — CID 58002927

About N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide

N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide (PubChem CID 58002927) has the molecular formula C30H57N2O8PS and a molecular weight of 636.83 g/mol. Its IUPAC name is N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide
• PubChem CID: 58002927
• Molecular Formula: C30H57N2O8PS
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.36
• IUPAC Name: N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N/C=C/OCCOCC(=O)N1CC(OP(O)(=S)OC(C)C)CC1CO
• InChI: InChI=1S/C30H57N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(34)31-18-19-37-20-21-38-25-30(35)32-23-28(22-27(32)24-33)40-41(36,42)39-26(2)3/h18-19,26-28,33H,4-17,20-25H2,1-3H3,(H,31,34)(H,36,42)/b19-18+
• InChIKey: JAJQTMLYONEATF-VHEBQXMUSA-N
• XLogP: 5.71
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide?

The IUPAC name of N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide (CID 58002927) is N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide.

What is the SMILES notation for N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide?

The canonical SMILES for N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N/C=C/OCCOCC(=O)N1CC(OP(O)(=S)OC(C)C)CC1CO.

What is the InChIKey of N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide?

The InChIKey is JAJQTMLYONEATF-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H57N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(34)31-18-19-37-20-21-38-25-30(35)32-23-28(22-27(32)24-33)40-41(36,42)39-26(2)3/h18-19,26-28,33H,4-17,20-25H2,1-3H3,(H,31,34)(H,36,42)/b19-18+.

What are the key properties of N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide?

N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide has a molecular weight of 636.83 g/mol, XLogP of 5.71, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-[2-[2-[2-(hydroxymethyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethenyl]hexadecanamide is sourced from PubChem (CID 58002927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).