N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide

C23H44N2O5S2 — CID 170451973

IUPACN-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide
SMILESCC(=O)CCC(C)SSCCC(=O)N(C)CCN(C)C(=O)CCOCCOCCC(C)C
InChIInChI=1S/C23H44N2O5S2/c1-19(2)9-14-29-16-17-30-15-10-22(27)24(5)12-13-25(6)23(28)11-18-31-32-21(4)8-7-20(3)26/h19,21H,7-18H2,1-6H3
InChIKeySMNDVKYSVOZQNB-UHFFFAOYSA-N
MW492.75 g/mol
LogP3.90
Rot. Bonds20

About N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide

N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide (PubChem CID 170451973) has the molecular formula C23H44N2O5S2 and a molecular weight of 492.75 g/mol. Its IUPAC name is N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide
PubChem CID170451973
Molecular FormulaC23H44N2O5S2
Molecular Weight492.75 g/mol
Exact Mass492.27
IUPAC NameN-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide
SMILESCC(=O)CCC(C)SSCCC(=O)N(C)CCN(C)C(=O)CCOCCOCCC(C)C
InChIInChI=1S/C23H44N2O5S2/c1-19(2)9-14-29-16-17-30-15-10-22(27)24(5)12-13-25(6)23(28)11-18-31-32-21(4)8-7-20(3)26/h19,21H,7-18H2,1-6H3
InChIKeySMNDVKYSVOZQNB-UHFFFAOYSA-N
XLogP3.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-methyl-N-(4-methylpentyl)propanamide
CID 167270132
N-(3-aminopropyl)-N-methyl-3-(2-propan-2-yloxyethoxy)propanamide
CID 43254229
4-[2-(2-ethoxyethoxy)ethoxy]butan-2-one
CID 90132734
4-(3-carboxypropyldisulfanyl)pentanoic acid
CID 171776176
4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
CID 125495900
3-[3-(2-methoxyethoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228574
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-propan-2-yloxyethoxy)propanamide
CID 43291188
ethane;2-[3-ethoxypropanoyl(methyl)amino]ethyl acetate
CID 142463772
5-(4-methylpentoxy)pentan-2-one
CID 43793745
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
3-[2-[2-[2-[3-(dimethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-N,N-dimethylpropanamide
CID 71364213

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide?
The IUPAC name of N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide (CID 170451973) is N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide.
What is the SMILES notation for N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide?
The canonical SMILES for N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide is CC(=O)CCC(C)SSCCC(=O)N(C)CCN(C)C(=O)CCOCCOCCC(C)C.
What is the InChIKey of N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide?
The InChIKey is SMNDVKYSVOZQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5S2/c1-19(2)9-14-29-16-17-30-15-10-22(27)24(5)12-13-25(6)23(28)11-18-31-32-21(4)8-7-20(3)26/h19,21H,7-18H2,1-6H3.
What are the key properties of N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide?
N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide has a molecular weight of 492.75 g/mol, XLogP of 3.90, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(3-methylbutoxy)ethoxy]-N-[2-[methyl-[3-(5-oxohexan-2-yldisulfanyl)propanoyl]amino]ethyl]propanamide is sourced from PubChem (CID 170451973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).