N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide

C33H68N3O15P3 — CID 101424883

IUPACN-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide
SMILESCCOP(=O)(CC(=O)NCCCOCC(CC)(COCCCNC(=O)CP(=O)(OCC)OCC)COCCCNC(=O)CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C33H68N3O15P3/c1-8-33(27-43-21-15-18-34-30(37)24-52(40,46-9-2)47-10-3,28-44-22-16-19-35-31(38)25-53(41,48-11-4)49-12-5)29-45-23-17-20-36-32(39)26-54(42,50-13-6)51-14-7/h8-29H2,1-7H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeySLLLNDKZYPFNIC-UHFFFAOYSA-N
MW839.83 g/mol
LogP4.75
Rot. Bonds37

About N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide

N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide (PubChem CID 101424883) has the molecular formula C33H68N3O15P3 and a molecular weight of 839.83 g/mol. Its IUPAC name is N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide.

Molecular Properties

Compound NameN-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide
PubChem CID101424883
Molecular FormulaC33H68N3O15P3
Molecular Weight839.83 g/mol
Exact Mass839.39
IUPAC NameN-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide
SMILESCCOP(=O)(CC(=O)NCCCOCC(CC)(COCCCNC(=O)CP(=O)(OCC)OCC)COCCCNC(=O)CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C33H68N3O15P3/c1-8-33(27-43-21-15-18-34-30(37)24-52(40,46-9-2)47-10-3,28-44-22-16-19-35-31(38)25-53(41,48-11-4)49-12-5)29-45-23-17-20-36-32(39)26-54(42,50-13-6)51-14-7/h8-29H2,1-7H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeySLLLNDKZYPFNIC-UHFFFAOYSA-N
XLogP4.75
TPSA221.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.83
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-N-hex-5-enylacetamide
CID 102260976
2-diethoxyphosphoryl-N-(2,2-dimethylpropyl)acetamide
CID 21027139
N-[2-[2-[2,2-bis[2-[2-(6-hydroxyhexanoylamino)ethoxy]ethoxymethyl]butoxy]ethoxy]ethyl]heptanamide
CID 118124360
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
3-(3-ethoxypropylamino)-3-oxopropanoic acid
CID 62232046
3-[10-[10-[10-[bis[3-[2-[bis(2-diethoxyphosphorylethyl)amino]ethylamino]-3-oxopropyl]amino]decoxy]decoxy]decyl-[3-[2-[bis(2-diethoxyphosphorylethyl)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[bis(2-diethoxyphosphorylethyl)amino]ethyl]propanamide
CID 132938509
2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 168787203
2-diethoxyphosphoryl-N-[(1S,3R)-3-[(2-diethoxyphosphorylacetyl)amino]cyclopentyl]acetamide
CID 71511611
N-(2-diethoxyphosphorylethyl)pentanamide
CID 150373666
2-bromo-N-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 164805844
tert-butyl N-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
CID 58011178
N'-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide
CID 88902416

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide?
The IUPAC name of N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide (CID 101424883) is N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide.
What is the SMILES notation for N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide?
The canonical SMILES for N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide is CCOP(=O)(CC(=O)NCCCOCC(CC)(COCCCNC(=O)CP(=O)(OCC)OCC)COCCCNC(=O)CP(=O)(OCC)OCC)OCC.
What is the InChIKey of N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide?
The InChIKey is SLLLNDKZYPFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N3O15P3/c1-8-33(27-43-21-15-18-34-30(37)24-52(40,46-9-2)47-10-3,28-44-22-16-19-35-31(38)25-53(41,48-11-4)49-12-5)29-45-23-17-20-36-32(39)26-54(42,50-13-6)51-14-7/h8-29H2,1-7H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide?
N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide has a molecular weight of 839.83 g/mol, XLogP of 4.75, 37 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2-bis[3-[(2-diethoxyphosphorylacetyl)amino]propoxymethyl]butoxy]propyl]-2-diethoxyphosphorylacetamide is sourced from PubChem (CID 101424883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).