(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide

C27H54N2O4 — CID 166040073

IUPAC(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
SMILESCC(C)(C)CCCC[C@H](NC(=O)CCC(C)(C)C)C(=O)NCCOCCOCCC(C)(C)C
InChIInChI=1S/C27H54N2O4/c1-25(2,3)14-11-10-12-22(29-23(30)13-15-26(4,5)6)24(31)28-17-19-33-21-20-32-18-16-27(7,8)9/h22H,10-21H2,1-9H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyBIVMMHWHLKFXJM-QFIPXVFZSA-N
MW470.74 g/mol
LogP5.49
Rot. Bonds16

About (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide

(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide (PubChem CID 166040073) has the molecular formula C27H54N2O4 and a molecular weight of 470.74 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
PubChem CID166040073
Molecular FormulaC27H54N2O4
Molecular Weight470.74 g/mol
Exact Mass470.41
IUPAC Name(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
SMILESCC(C)(C)CCCC[C@H](NC(=O)CCC(C)(C)C)C(=O)NCCOCCOCCC(C)(C)C
InChIInChI=1S/C27H54N2O4/c1-25(2,3)14-11-10-12-22(29-23(30)13-15-26(4,5)6)24(31)28-17-19-33-21-20-32-18-16-27(7,8)9/h22H,10-21H2,1-9H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyBIVMMHWHLKFXJM-QFIPXVFZSA-N
XLogP5.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
CID 167634411
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
CID 126761941
6-amino-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 176691700
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 131982939
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 171600339
2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
CID 155219981
N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
CID 164702921
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-propan-2-ylpropanamide
CID 155795090

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide?
The IUPAC name of (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide (CID 166040073) is (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide.
What is the SMILES notation for (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide?
The canonical SMILES for (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide is CC(C)(C)CCCC[C@H](NC(=O)CCC(C)(C)C)C(=O)NCCOCCOCCC(C)(C)C.
What is the InChIKey of (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide?
The InChIKey is BIVMMHWHLKFXJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H54N2O4/c1-25(2,3)14-11-10-12-22(29-23(30)13-15-26(4,5)6)24(31)28-17-19-33-21-20-32-18-16-27(7,8)9/h22H,10-21H2,1-9H3,(H,28,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide?
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide has a molecular weight of 470.74 g/mol, XLogP of 5.49, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide is sourced from PubChem (CID 166040073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).