N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide

C57H68N3O9P3 — CID 101424888

IUPACN-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide
SMILESCCC(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H68N3O9P3/c1-2-57(45-67-39-21-36-58-54(61)42-70(64,48-24-9-3-10-25-48)49-26-11-4-12-27-49,46-68-40-22-37-59-55(62)43-71(65,50-28-13-5-14-29-50)51-30-15-6-16-31-51)47-69-41-23-38-60-56(63)44-72(66,52-32-17-7-18-33-52)53-34-19-8-20-35-53/h3-20,24-35H,2,21-23,36-47H2,1H3,(H,58,61)(H,59,62)(H,60,63)
InChIKeyKWIMPSXFHFHUJC-UHFFFAOYSA-N
MW1032.11 g/mol
LogP6.99
Rot. Bonds31

About N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide

N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide (PubChem CID 101424888) has the molecular formula C57H68N3O9P3 and a molecular weight of 1032.11 g/mol. Its IUPAC name is N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide.

Molecular Properties

Compound NameN-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide
PubChem CID101424888
Molecular FormulaC57H68N3O9P3
Molecular Weight1032.11 g/mol
Exact Mass1031.42
IUPAC NameN-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide
SMILESCCC(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1)COCCCNC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H68N3O9P3/c1-2-57(45-67-39-21-36-58-54(61)42-70(64,48-24-9-3-10-25-48)49-26-11-4-12-27-49,46-68-40-22-37-59-55(62)43-71(65,50-28-13-5-14-29-50)51-30-15-6-16-31-51)47-69-41-23-38-60-56(63)44-72(66,52-32-17-7-18-33-52)53-34-19-8-20-35-53/h3-20,24-35H,2,21-23,36-47H2,1H3,(H,58,61)(H,59,62)(H,60,63)
InChIKeyKWIMPSXFHFHUJC-UHFFFAOYSA-N
XLogP6.99
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.11
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide?
The IUPAC name of N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide (CID 101424888) is N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide.
What is the SMILES notation for N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide?
The canonical SMILES for N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide is CCC(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-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide?
The InChIKey is KWIMPSXFHFHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N3O9P3/c1-2-57(45-67-39-21-36-58-54(61)42-70(64,48-24-9-3-10-25-48)49-26-11-4-12-27-49,46-68-40-22-37-59-55(62)43-71(65,50-28-13-5-14-29-50)51-30-15-6-16-31-51)47-69-41-23-38-60-56(63)44-72(66,52-32-17-7-18-33-52)53-34-19-8-20-35-53/h3-20,24-35H,2,21-23,36-47H2,1H3,(H,58,61)(H,59,62)(H,60,63).
What are the key properties of N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide?
N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide has a molecular weight of 1032.11 g/mol, XLogP of 6.99, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2-bis[3-[(2-diphenylphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diphenylphosphorylacetamide is sourced from PubChem (CID 101424888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).