7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide

C16H32N2O6 — CID 158896539

About 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide

7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide (PubChem CID 158896539) has the molecular formula C16H32N2O6 and a molecular weight of 348.44 g/mol. Its IUPAC name is 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide.

Molecular Properties

• Compound Name: 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide
• PubChem CID: 158896539
• Molecular Formula: C16H32N2O6
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.23
• IUPAC Name: 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide
• SMILES: CNC(CCCCC(C)C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H32N2O6/c1-9(2)6-4-5-7-10(17-3)15(22)18-12-14(21)13(20)11(8-19)24-16(12)23/h9-14,16-17,19-21,23H,4-8H2,1-3H3,(H,18,22)/t10?,11?,12?,13-,14+,16-/m1/s1
• InChIKey: JEXCTFIITPVUAJ-DOUYAYAESA-N
• XLogP: -1.29
• TPSA: 131.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide?

The IUPAC name of 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide (CID 158896539) is 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide.

What is the SMILES notation for 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide?

The canonical SMILES for 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide is CNC(CCCCC(C)C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide?

The InChIKey is JEXCTFIITPVUAJ-DOUYAYAESA-N. The full InChI is InChI=1S/C16H32N2O6/c1-9(2)6-4-5-7-10(17-3)15(22)18-12-14(21)13(20)11(8-19)24-16(12)23/h9-14,16-17,19-21,23H,4-8H2,1-3H3,(H,18,22)/t10?,11?,12?,13-,14+,16-/m1/s1.

What are the key properties of 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide?

7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide has a molecular weight of 348.44 g/mol, XLogP of -1.29, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-(methylamino)-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide is sourced from PubChem (CID 158896539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).