N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide

C17H32N2O12S — CID 153304834

About N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide

N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide (PubChem CID 153304834) has the molecular formula C17H32N2O12S and a molecular weight of 488.51 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide.

Molecular Properties

• Compound Name: N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide
• PubChem CID: 153304834
• Molecular Formula: C17H32N2O12S
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide
• SMILES: CSCCNC(=O)CON=CC(O)[C@@H](O)[C@H](O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(O)CO
• InChI: InChI=1S/C17H32N2O12S/c1-32-3-2-18-11(24)7-29-19-4-8(22)12(25)16(9(23)5-20)31-17-15(28)14(27)13(26)10(6-21)30-17/h4,8-10,12-17,20-23,25-28H,2-3,5-7H2,1H3,(H,18,24)/t8?,9?,10?,12-,13-,14+,15?,16-,17-/m1/s1
• InChIKey: BQALKQNEIUCLMR-ZUSDUQMUSA-N
• XLogP: -5.27
• TPSA: 230.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide?

The IUPAC name of N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide (CID 153304834) is N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide.

What is the SMILES notation for N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide?

The canonical SMILES for N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide is CSCCNC(=O)CON=CC(O)[C@@H](O)[C@H](O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(O)CO.

What is the InChIKey of N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide?

The InChIKey is BQALKQNEIUCLMR-ZUSDUQMUSA-N. The full InChI is InChI=1S/C17H32N2O12S/c1-32-3-2-18-11(24)7-29-19-4-8(22)12(25)16(9(23)5-20)31-17-15(28)14(27)13(26)10(6-21)30-17/h4,8-10,12-17,20-23,25-28H,2-3,5-7H2,1H3,(H,18,24)/t8?,9?,10?,12-,13-,14+,15?,16-,17-/m1/s1.

What are the key properties of N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide?

N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide has a molecular weight of 488.51 g/mol, XLogP of -5.27, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylsulfanylethyl)-2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetamide is sourced from PubChem (CID 153304834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).