[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid

C39H57N4O13P — CID 146478608

About [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid

[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid (PubChem CID 146478608) has the molecular formula C39H57N4O13P and a molecular weight of 820.87 g/mol. Its IUPAC name is [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid
• PubChem CID: 146478608
• Molecular Formula: C39H57N4O13P
• Molecular Weight: 820.87 g/mol
• Exact Mass: 820.37
• IUPAC Name: [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid
• SMILES: C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccc(OP(C)(=O)O)cc1
• InChI: InChI=1S/C39H57N4O13P/c1-5-21-50-27-30-53-24-18-40-35(44)12-15-39(16-13-36(45)41-19-25-54-31-28-51-22-6-2,17-14-37(46)42-20-26-55-32-29-52-23-7-3)43-38(47)33-8-10-34(11-9-33)56-57(4,48)49/h1-3,8-11H,12-32H2,4H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H,48,49)
• InChIKey: NKSAWUDYTXIYPF-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 218.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.87
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid?

The IUPAC name of [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid (CID 146478608) is [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid.

What is the SMILES notation for [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid?

The canonical SMILES for [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccc(OP(C)(=O)O)cc1.

What is the InChIKey of [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid?

The InChIKey is NKSAWUDYTXIYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N4O13P/c1-5-21-50-27-30-53-24-18-40-35(44)12-15-39(16-13-36(45)41-19-25-54-31-28-51-22-6-2,17-14-37(46)42-20-26-55-32-29-52-23-7-3)43-38(47)33-8-10-34(11-9-33)56-57(4,48)49/h1-3,8-11H,12-32H2,4H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H,48,49).

What are the key properties of [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid?

[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid has a molecular weight of 820.87 g/mol, XLogP of 1.04, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid is sourced from PubChem (CID 146478608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).