diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium

C32H51N2O10P2+ — CID 123314629

IUPACdiethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium
SMILESCCOP(=O)(CCCN(O)C(=O)CCc1ccccc1)OCO[P+](CCCN(O)C(=O)CCCc1ccccc1)(OCC)OCC
InChIInChI=1S/C32H51N2O10P2/c1-4-40-45(39,26-14-24-34(38)32(36)23-22-30-18-11-8-12-19-30)43-28-44-46(41-5-2,42-6-3)27-15-25-33(37)31(35)21-13-20-29-16-9-7-10-17-29/h7-12,16-19,37-38H,4-6,13-15,20-28H2,1-3H3/q+1
InChIKeyJRFVBOGBPJDPSJ-UHFFFAOYSA-N
MW685.71 g/mol
LogP6.91
Rot. Bonds25

About diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium

diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium (PubChem CID 123314629) has the molecular formula C32H51N2O10P2+ and a molecular weight of 685.71 g/mol. Its IUPAC name is diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium.

Molecular Properties

Compound Namediethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium
PubChem CID123314629
Molecular FormulaC32H51N2O10P2+
Molecular Weight685.71 g/mol
Exact Mass685.30
IUPAC Namediethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium
SMILESCCOP(=O)(CCCN(O)C(=O)CCc1ccccc1)OCO[P+](CCCN(O)C(=O)CCCc1ccccc1)(OCC)OCC
InChIInChI=1S/C32H51N2O10P2/c1-4-40-45(39,26-14-24-34(38)32(36)23-22-30-18-11-8-12-19-30)43-28-44-46(41-5-2,42-6-3)27-15-25-33(37)31(35)21-13-20-29-16-9-7-10-17-29/h7-12,16-19,37-38H,4-6,13-15,20-28H2,1-3H3/q+1
InChIKeyJRFVBOGBPJDPSJ-UHFFFAOYSA-N
XLogP6.91
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium with MolForge

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Related Compounds

N-[(E)-3-diethoxyphosphorylprop-2-enyl]-N-hydroxy-4-phenylbutanamide
CID 146000844
2-diethoxyphosphorylethylbenzene
CID 3448525
N-ethyl-N-(3-hydroxypropyl)-4-phenylbutanamide
CID 115772082
N-(2-bromoethyl)-4-phenyl-N-propylbutanamide
CID 80660803
4-chloro-N-ethyl-N-(2-phenylethyl)butanamide
CID 55205589
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
N-(2-methoxyethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 78876109
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
N,N-dihexyl-3-phenylpropanamide
CID 532921
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421
N-(azetidin-3-yl)-N-ethyl-4-phenylbutanamide
CID 66183611
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 78853346

Frequently Asked Questions

What is the IUPAC name of diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium?
The IUPAC name of diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium (CID 123314629) is diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium.
What is the SMILES notation for diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium?
The canonical SMILES for diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium is CCOP(=O)(CCCN(O)C(=O)CCc1ccccc1)OCO[P+](CCCN(O)C(=O)CCCc1ccccc1)(OCC)OCC.
What is the InChIKey of diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium?
The InChIKey is JRFVBOGBPJDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N2O10P2/c1-4-40-45(39,26-14-24-34(38)32(36)23-22-30-18-11-8-12-19-30)43-28-44-46(41-5-2,42-6-3)27-15-25-33(37)31(35)21-13-20-29-16-9-7-10-17-29/h7-12,16-19,37-38H,4-6,13-15,20-28H2,1-3H3/q+1.
What are the key properties of diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium?
diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium has a molecular weight of 685.71 g/mol, XLogP of 6.91, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[[ethoxy-[3-[hydroxy(3-phenylpropanoyl)amino]propyl]phosphoryl]oxymethoxy]-[3-[hydroxy(4-phenylbutanoyl)amino]propyl]phosphanium is sourced from PubChem (CID 123314629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).