N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide

C21H38N2O10S2 — CID 25242981

About N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide

N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide (PubChem CID 25242981) has the molecular formula C21H38N2O10S2 and a molecular weight of 542.67 g/mol. Its IUPAC name is N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide
• PubChem CID: 25242981
• Molecular Formula: C21H38N2O10S2
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.20
• IUPAC Name: N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide
• SMILES: CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(C)(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCC
• InChI: InChI=1S/C21H38N2O10S2/c1-5-34-17-11(15(28)13(26)9(7-24)32-17)22-19(30)21(3,4)20(31)23-12-16(29)14(27)10(8-25)33-18(12)35-6-2/h9-18,24-29H,5-8H2,1-4H3,(H,22,30)(H,23,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
• InChIKey: MSASQYCCXJQPGS-YUSHAMJRSA-N
• XLogP: -2.63
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide?

The IUPAC name of N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide (CID 25242981) is N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide.

What is the SMILES notation for N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide?

The canonical SMILES for N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide is CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(C)(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCC.

What is the InChIKey of N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide?

The InChIKey is MSASQYCCXJQPGS-YUSHAMJRSA-N. The full InChI is InChI=1S/C21H38N2O10S2/c1-5-34-17-11(15(28)13(26)9(7-24)32-17)22-19(30)21(3,4)20(31)23-12-16(29)14(27)10(8-25)33-18(12)35-6-2/h9-18,24-29H,5-8H2,1-4H3,(H,22,30)(H,23,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1.

What are the key properties of N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide?

N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide has a molecular weight of 542.67 g/mol, XLogP of -2.63, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 25242981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).