N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide

C31H62N2O4S — CID 168959285

IUPACN-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide
SMILESCCC(=O)N(C)SCC(C)(C)CCOC(C)(C)CCOC(C)CC(C)(C)C(C)(C)CN(C)C(=O)CC(C)C
InChIInChI=1S/C31H62N2O4S/c1-15-26(34)33(14)38-23-28(5,6)16-19-37-31(11,12)17-18-36-25(4)21-29(7,8)30(9,10)22-32(13)27(35)20-24(2)3/h24-25H,15-23H2,1-14H3
InChIKeyQILSYYAIEIAQDN-UHFFFAOYSA-N
MW558.91 g/mol
LogP7.46
Rot. Bonds19

About N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide

N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide (PubChem CID 168959285) has the molecular formula C31H62N2O4S and a molecular weight of 558.91 g/mol. Its IUPAC name is N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide
PubChem CID168959285
Molecular FormulaC31H62N2O4S
Molecular Weight558.91 g/mol
Exact Mass558.44
IUPAC NameN-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide
SMILESCCC(=O)N(C)SCC(C)(C)CCOC(C)(C)CCOC(C)CC(C)(C)C(C)(C)CN(C)C(=O)CC(C)C
InChIInChI=1S/C31H62N2O4S/c1-15-26(34)33(14)38-23-28(5,6)16-19-37-31(11,12)17-18-36-25(4)21-29(7,8)30(9,10)22-32(13)27(35)20-24(2)3/h24-25H,15-23H2,1-14H3
InChIKeyQILSYYAIEIAQDN-UHFFFAOYSA-N
XLogP7.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide?
The IUPAC name of N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide (CID 168959285) is N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide is CCC(=O)N(C)SCC(C)(C)CCOC(C)(C)CCOC(C)CC(C)(C)C(C)(C)CN(C)C(=O)CC(C)C.
What is the InChIKey of N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide?
The InChIKey is QILSYYAIEIAQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O4S/c1-15-26(34)33(14)38-23-28(5,6)16-19-37-31(11,12)17-18-36-25(4)21-29(7,8)30(9,10)22-32(13)27(35)20-24(2)3/h24-25H,15-23H2,1-14H3.
What are the key properties of N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide?
N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide has a molecular weight of 558.91 g/mol, XLogP of 7.46, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[3,3-dimethyl-4-[methyl(propanoyl)amino]sulfanylbutoxy]-3-methylbutoxy]-2,2,3,3-tetramethylhexyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 168959285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).