N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide

C46H87N2O19PS — CID 147626129

About N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide

N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide (PubChem CID 147626129) has the molecular formula C46H87N2O19PS and a molecular weight of 1035.24 g/mol. Its IUPAC name is N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide.

Molecular Properties

• Compound Name: N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide
• PubChem CID: 147626129
• Molecular Formula: C46H87N2O19PS
• Molecular Weight: 1035.24 g/mol
• Exact Mass: 1034.54
• IUPAC Name: N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide
• SMILES: COCCOCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOCCOCCOCCOCCOCCOP(O)(=S)C(C)C)C(=O)CCCOCCOC)C(=O)CCCOCCOC
• InChI: InChI=1S/C46H87N2O19PS/c1-39(2)68(54,69)67-38-37-66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-20-16-46(53)48-42(44(51)11-8-19-60-26-23-57-5)14-15-45(52)47-41(43(50)10-7-18-59-25-22-56-4)13-12-40(49)9-6-17-58-24-21-55-3/h39,41-42H,6-38H2,1-5H3,(H,47,52)(H,48,53)(H,54,69)
• InChIKey: GEURCWPSNXHKHS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 249.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.24
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide?

The IUPAC name of N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide (CID 147626129) is N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide.

What is the SMILES notation for N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide?

The canonical SMILES for N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide is COCCOCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOCCOCCOCCOCCOCCOP(O)(=S)C(C)C)C(=O)CCCOCCOC)C(=O)CCCOCCOC.

What is the InChIKey of N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide?

The InChIKey is GEURCWPSNXHKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87N2O19PS/c1-39(2)68(54,69)67-38-37-66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-20-16-46(53)48-42(44(51)11-8-19-60-26-23-57-5)14-15-45(52)47-41(43(50)10-7-18-59-25-22-56-4)13-12-40(49)9-6-17-58-24-21-55-3/h39,41-42H,6-38H2,1-5H3,(H,47,52)(H,48,53)(H,54,69).

What are the key properties of N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide?

N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide has a molecular weight of 1035.24 g/mol, XLogP of 2.77, 54 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,11-bis(2-methoxyethoxy)-4,8-dioxoundecan-5-yl]-4-[3-[2-[2-[2-[2-[2-[2-[hydroxy(propan-2-yl)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8-(2-methoxyethoxy)-5-oxooctanamide is sourced from PubChem (CID 147626129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).