N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide

C26H53N2O4P — CID 170210594

IUPACN-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
SMILESCC(C)(C)CCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COP
InChIInChI=1S/C26H53N2O4P/c1-22(2,3)12-13-26(10,11)21(30)28-16-25(8,9)18-31-17-24(6,7)15-27-20(29)14-23(4,5)19-32-33/h12-19,33H2,1-11H3,(H,27,29)(H,28,30)
InChIKeyYMZBZSINNLXFMY-UHFFFAOYSA-N
MW488.69 g/mol
LogP5.36
Rot. Bonds15

About N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide

N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide (PubChem CID 170210594) has the molecular formula C26H53N2O4P and a molecular weight of 488.69 g/mol. Its IUPAC name is N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide.

Molecular Properties

Compound NameN-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
PubChem CID170210594
Molecular FormulaC26H53N2O4P
Molecular Weight488.69 g/mol
Exact Mass488.37
IUPAC NameN-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
SMILESCC(C)(C)CCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COP
InChIInChI=1S/C26H53N2O4P/c1-22(2,3)12-13-26(10,11)21(30)28-16-25(8,9)18-31-17-24(6,7)15-27-20(29)14-23(4,5)19-32-33/h12-19,33H2,1-11H3,(H,27,29)(H,28,30)
InChIKeyYMZBZSINNLXFMY-UHFFFAOYSA-N
XLogP5.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-4-methoxy-3,3-dimethylbutanamide
CID 170012588
N-[2-[2-[2-[2-[3-[[3-[4-[[3-[2,2-dimethyl-3-(propanoylamino)propoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[3-[[3-[4-[[3-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3-methylbut-1-ynyl)benzamide
CID 170126122
4-[2,2-dimethyl-3-(methylamino)propoxy]-N,3,3-trimethylbutanamide
CID 139306329
N-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropyl]propanamide
CID 130332874
N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
CID 170012862
4-[3-(butanoylamino)-2,2-dimethylpropoxy]-N-[3-[2-(methoxymethyl)-2-methylbutoxy]-2,2-dimethylpropyl]-3,3-dimethylbutanamide
CID 170966709
N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide
CID 170124030
N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane
CID 171557359
N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
CID 162756117
2-(3-amino-3-methylbutoxy)-N-[3-(2,2-dimethyl-3-oxobutoxy)-2,2-dimethylpropyl]acetamide
CID 155444678
4-(2,2-dimethylpentoxy)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 178168451
2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide
CID 177028162

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?
The IUPAC name of N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide (CID 170210594) is N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide.
What is the SMILES notation for N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?
The canonical SMILES for N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide is CC(C)(C)CCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COP.
What is the InChIKey of N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?
The InChIKey is YMZBZSINNLXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N2O4P/c1-22(2,3)12-13-26(10,11)21(30)28-16-25(8,9)18-31-17-24(6,7)15-27-20(29)14-23(4,5)19-32-33/h12-19,33H2,1-11H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?
N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide has a molecular weight of 488.69 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide is sourced from PubChem (CID 170210594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).