N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide

C35H71N8O17PS — CID 139427495

About N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide

N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 139427495) has the molecular formula C35H71N8O17PS and a molecular weight of 939.03 g/mol. Its IUPAC name is N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 139427495
• Molecular Formula: C35H71N8O17PS
• Molecular Weight: 939.03 g/mol
• Exact Mass: 938.44
• IUPAC Name: N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CCP(O)(=S)OCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON
• InChI: InChI=1S/C35H71N8O17PS/c1-2-61(49,62)60-28-24-56-20-19-55-18-17-54-16-15-50-11-7-33(46)43-30(35(48)41-10-14-53-23-27-59-38)4-6-32(45)42-29(34(47)40-9-13-52-22-26-58-37)3-5-31(44)39-8-12-51-21-25-57-36/h29-30H,2-28,36-38H2,1H3,(H,39,44)(H,40,47)(H,41,48)(H,42,45)(H,43,46)(H,49,62)
• InChIKey: FUNYQDIHHLTDCB-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 345.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.03
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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 N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide (CID 139427495) is N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide is CCP(O)(=S)OCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON.

What is the InChIKey of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is FUNYQDIHHLTDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71N8O17PS/c1-2-61(49,62)60-28-24-56-20-19-55-18-17-54-16-15-50-11-7-33(46)43-30(35(48)41-10-14-53-23-27-59-38)4-6-32(45)42-29(34(47)40-9-13-52-22-26-58-37)3-5-31(44)39-8-12-51-21-25-57-36/h29-30H,2-28,36-38H2,1H3,(H,39,44)(H,40,47)(H,41,48)(H,42,45)(H,43,46)(H,49,62).

What are the key properties of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 939.03 g/mol, XLogP of -3.62, 45 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 139427495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).