N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide

C16H25N3O2S2 — CID 166770333

IUPACN-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide
SMILESCCC(C)(N)C(=O)C(C)NC(=O)CCCSSc1ccccn1
InChIInChI=1S/C16H25N3O2S2/c1-4-16(3,17)15(21)12(2)19-13(20)8-7-11-22-23-14-9-5-6-10-18-14/h5-6,9-10,12H,4,7-8,11,17H2,1-3H3,(H,19,20)
InChIKeyZOWKIMXFNPHPGO-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.80
Rot. Bonds10

About N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide

N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide (PubChem CID 166770333) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide.

Molecular Properties

Compound NameN-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide
PubChem CID166770333
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC NameN-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide
SMILESCCC(C)(N)C(=O)C(C)NC(=O)CCCSSc1ccccn1
InChIInChI=1S/C16H25N3O2S2/c1-4-16(3,17)15(21)12(2)19-13(20)8-7-11-22-23-14-9-5-6-10-18-14/h5-6,9-10,12H,4,7-8,11,17H2,1-3H3,(H,19,20)
InChIKeyZOWKIMXFNPHPGO-UHFFFAOYSA-N
XLogP2.80
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide?
The IUPAC name of N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide (CID 166770333) is N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide.
What is the SMILES notation for N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide?
The canonical SMILES for N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide is CCC(C)(N)C(=O)C(C)NC(=O)CCCSSc1ccccn1.
What is the InChIKey of N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide?
The InChIKey is ZOWKIMXFNPHPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-4-16(3,17)15(21)12(2)19-13(20)8-7-11-22-23-14-9-5-6-10-18-14/h5-6,9-10,12H,4,7-8,11,17H2,1-3H3,(H,19,20).
What are the key properties of N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide?
N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide has a molecular weight of 355.53 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide is sourced from PubChem (CID 166770333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).