N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide

C55H65N4O9P3 — CID 101424884

IUPACN-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide
SMILESNC(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H65N4O9P3/c56-55(43-66-37-19-34-57-52(60)40-69(63,46-22-7-1-8-23-46)47-24-9-2-10-25-47,44-67-38-20-35-58-53(61)41-70(64,48-26-11-3-12-27-48)49-28-13-4-14-29-49)45-68-39-21-36-59-54(62)42-71(65,50-30-15-5-16-31-50)51-32-17-6-18-33-51/h1-18,22-33H,19-21,34-45,56H2,(H,57,60)(H,58,61)(H,59,62)
InChIKeyCJWXFIOHPVJLTE-UHFFFAOYSA-N
MW1019.07 g/mol
LogP5.29
Rot. Bonds30

About N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide

N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide (PubChem CID 101424884) has the molecular formula C55H65N4O9P3 and a molecular weight of 1019.07 g/mol. Its IUPAC name is N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide.

Molecular Properties

Compound NameN-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide
PubChem CID101424884
Molecular FormulaC55H65N4O9P3
Molecular Weight1019.07 g/mol
Exact Mass1018.40
IUPAC NameN-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide
SMILESNC(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H65N4O9P3/c56-55(43-66-37-19-34-57-52(60)40-69(63,46-22-7-1-8-23-46)47-24-9-2-10-25-47,44-67-38-20-35-58-53(61)41-70(64,48-26-11-3-12-27-48)49-28-13-4-14-29-49)45-68-39-21-36-59-54(62)42-71(65,50-30-15-5-16-31-50)51-32-17-6-18-33-51/h1-18,22-33H,19-21,34-45,56H2,(H,57,60)(H,58,61)(H,59,62)
InChIKeyCJWXFIOHPVJLTE-UHFFFAOYSA-N
XLogP5.29
TPSA192.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.07
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide?
The IUPAC name of N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide (CID 101424884) is N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide.
What is the SMILES notation for N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide?
The canonical SMILES for N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide is NC(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide?
The InChIKey is CJWXFIOHPVJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N4O9P3/c56-55(43-66-37-19-34-57-52(60)40-69(63,46-22-7-1-8-23-46)47-24-9-2-10-25-47,44-67-38-20-35-58-53(61)41-70(64,48-26-11-3-12-27-48)49-28-13-4-14-29-49)45-68-39-21-36-59-54(62)42-71(65,50-30-15-5-16-31-50)51-32-17-6-18-33-51/h1-18,22-33H,19-21,34-45,56H2,(H,57,60)(H,58,61)(H,59,62).
What are the key properties of N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide?
N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide has a molecular weight of 1019.07 g/mol, XLogP of 5.29, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-3-[3-[(2-diphenylphosphorylacetyl)amino]propoxy]-2-[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]propoxy]propyl]-2-diphenylphosphorylacetamide is sourced from PubChem (CID 101424884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).