ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide

C26H58N4O4S2 — CID 154677702

IUPACethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide
SMILESCC.CC.CNCCC(=O)NCCSCCC(C)C.CSOCC(=O)NCCNC(=O)CCC(C)C
InChIInChI=1S/C11H22N2O3S.C11H24N2OS.2C2H6/c1-9(2)4-5-10(14)12-6-7-13-11(15)8-16-17-3;1-10(2)5-8-15-9-7-13-11(14)4-6-12-3;2*1-2/h9H,4-8H2,1-3H3,(H,12,14)(H,13,15);10,12H,4-9H2,1-3H3,(H,13,14);2*1-2H3
InChIKeyVVXNYDUAASPSQE-UHFFFAOYSA-N
MW554.91 g/mol
LogP4.49
Rot. Bonds18

About ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide

ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide (PubChem CID 154677702) has the molecular formula C26H58N4O4S2 and a molecular weight of 554.91 g/mol. Its IUPAC name is ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide.

Molecular Properties

Compound Nameethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide
PubChem CID154677702
Molecular FormulaC26H58N4O4S2
Molecular Weight554.91 g/mol
Exact Mass554.39
IUPAC Nameethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide
SMILESCC.CC.CNCCC(=O)NCCSCCC(C)C.CSOCC(=O)NCCNC(=O)CCC(C)C
InChIInChI=1S/C11H22N2O3S.C11H24N2OS.2C2H6/c1-9(2)4-5-10(14)12-6-7-13-11(15)8-16-17-3;1-10(2)5-8-15-9-7-13-11(14)4-6-12-3;2*1-2/h9H,4-8H2,1-3H3,(H,12,14)(H,13,15);10,12H,4-9H2,1-3H3,(H,13,14);2*1-2H3
InChIKeyVVXNYDUAASPSQE-UHFFFAOYSA-N
XLogP4.49
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.91
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide?
The IUPAC name of ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide (CID 154677702) is ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide.
What is the SMILES notation for ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide?
The canonical SMILES for ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide is CC.CC.CNCCC(=O)NCCSCCC(C)C.CSOCC(=O)NCCNC(=O)CCC(C)C.
What is the InChIKey of ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide?
The InChIKey is VVXNYDUAASPSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S.C11H24N2OS.2C2H6/c1-9(2)4-5-10(14)12-6-7-13-11(15)8-16-17-3;1-10(2)5-8-15-9-7-13-11(14)4-6-12-3;2*1-2/h9H,4-8H2,1-3H3,(H,12,14)(H,13,15);10,12H,4-9H2,1-3H3,(H,13,14);2*1-2H3.
What are the key properties of ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide?
ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide has a molecular weight of 554.91 g/mol, XLogP of 4.49, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methylamino)-N-[2-(3-methylbutylsulfanyl)ethyl]propanamide;4-methyl-N-[2-[(2-methylsulfanyloxyacetyl)amino]ethyl]pentanamide is sourced from PubChem (CID 154677702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).