[2-[[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]phosphonamidic acid

C38H56N5O13P — CID 166985656

IUPAC[2-[[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]phosphonamidic acid
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccccc1OP(N)(=O)O
InChIInChI=1S/C38H56N5O13P/c1-4-20-50-26-29-53-23-17-40-34(44)11-14-38(15-12-35(45)41-18-24-54-30-27-51-21-5-2,16-13-36(46)42-19-25-55-31-28-52-22-6-3)43-37(47)32-9-7-8-10-33(32)56-57(39,48)49/h1-3,7-10H,11-31H2,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H3,39,48,49)
InChIKeyQZFZVNLONWSBOM-UHFFFAOYSA-N
MW821.86 g/mol
LogP0.28
Rot. Bonds34

About [2-[[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]phosphonamidic acid

[2-[[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]phosphonamidic acid (PubChem CID 166985656) has the molecular formula C38H56N5O13P and a molecular weight of 821.86 g/mol. Its IUPAC name is [2-[[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]phosphonamidic acid.

Molecular Properties

Compound Name[2-[[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]phosphonamidic acid
PubChem CID166985656
Molecular FormulaC38H56N5O13P
Molecular Weight821.86 g/mol
Exact Mass821.36
IUPAC Name[2-[[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]phosphonamidic acid
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccccc1OP(N)(=O)O
InChIInChI=1S/C38H56N5O13P/c1-4-20-50-26-29-53-23-17-40-34(44)11-14-38(15-12-35(45)41-18-24-54-30-27-51-21-5-2,16-13-36(46)42-19-25-55-31-28-52-22-6-3)43-37(47)32-9-7-8-10-33(32)56-57(39,48)49/h1-3,7-10H,11-31H2,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H3,39,48,49)
InChIKeyQZFZVNLONWSBOM-UHFFFAOYSA-N
XLogP0.28
TPSA244.33 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.86
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze [2-[[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]phosphonamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[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]phosphonamidic acid?
The IUPAC name of [2-[[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]phosphonamidic acid (CID 166985656) is [2-[[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]phosphonamidic acid.
What is the SMILES notation for [2-[[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]phosphonamidic acid?
The canonical SMILES for [2-[[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]phosphonamidic acid is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccccc1OP(N)(=O)O.
What is the InChIKey of [2-[[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]phosphonamidic acid?
The InChIKey is QZFZVNLONWSBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N5O13P/c1-4-20-50-26-29-53-23-17-40-34(44)11-14-38(15-12-35(45)41-18-24-54-30-27-51-21-5-2,16-13-36(46)42-19-25-55-31-28-52-22-6-3)43-37(47)32-9-7-8-10-33(32)56-57(39,48)49/h1-3,7-10H,11-31H2,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H3,39,48,49).
What are the key properties of [2-[[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]phosphonamidic acid?
[2-[[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]phosphonamidic acid has a molecular weight of 821.86 g/mol, XLogP of 0.28, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[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]phosphonamidic acid is sourced from PubChem (CID 166985656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).