ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide

C23H48N2O5S — CID 178008011

IUPACethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide
SMILESCC.CC.CCCOCCNC(=O)C(CC(=O)NCCOCC(C)C)SCCC(C)=O
InChIInChI=1S/C19H36N2O5S.2C2H6/c1-5-9-25-10-8-21-19(24)17(27-12-6-16(4)22)13-18(23)20-7-11-26-14-15(2)3;2*1-2/h15,17H,5-14H2,1-4H3,(H,20,23)(H,21,24);2*1-2H3
InChIKeyPOJZGZYLZUCHNC-UHFFFAOYSA-N
MW464.71 g/mol
LogP3.84
Rot. Bonds17

About ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide

ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide (PubChem CID 178008011) has the molecular formula C23H48N2O5S and a molecular weight of 464.71 g/mol. Its IUPAC name is ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide.

Molecular Properties

Compound Nameethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide
PubChem CID178008011
Molecular FormulaC23H48N2O5S
Molecular Weight464.71 g/mol
Exact Mass464.33
IUPAC Nameethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide
SMILESCC.CC.CCCOCCNC(=O)C(CC(=O)NCCOCC(C)C)SCCC(C)=O
InChIInChI=1S/C19H36N2O5S.2C2H6/c1-5-9-25-10-8-21-19(24)17(27-12-6-16(4)22)13-18(23)20-7-11-26-14-15(2)3;2*1-2/h15,17H,5-14H2,1-4H3,(H,20,23)(H,21,24);2*1-2H3
InChIKeyPOJZGZYLZUCHNC-UHFFFAOYSA-N
XLogP3.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide?
The IUPAC name of ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide (CID 178008011) is ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide.
What is the SMILES notation for ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide?
The canonical SMILES for ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide is CC.CC.CCCOCCNC(=O)C(CC(=O)NCCOCC(C)C)SCCC(C)=O.
What is the InChIKey of ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide?
The InChIKey is POJZGZYLZUCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5S.2C2H6/c1-5-9-25-10-8-21-19(24)17(27-12-6-16(4)22)13-18(23)20-7-11-26-14-15(2)3;2*1-2/h15,17H,5-14H2,1-4H3,(H,20,23)(H,21,24);2*1-2H3.
What are the key properties of ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide?
ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide has a molecular weight of 464.71 g/mol, XLogP of 3.84, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[2-(2-methylpropoxy)ethyl]-2-(3-oxobutylsulfanyl)-N-(2-propoxyethyl)butanediamide is sourced from PubChem (CID 178008011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).