3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide

C19H29NO10 — CID 25117512

About 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide

3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide (PubChem CID 25117512) has the molecular formula C19H29NO10 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide
• PubChem CID: 25117512
• Molecular Formula: C19H29NO10
• Molecular Weight: 431.44 g/mol
• Exact Mass: 431.18
• IUPAC Name: 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide
• SMILES: CC1=C(CCC(=O)NCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)OC1=O
• InChI: InChI=1S/C19H29NO10/c1-10-11(18(27)30-17(10)26)5-6-13(22)20-7-3-2-4-8-28-19-16(25)15(24)14(23)12(9-21)29-19/h12,14-16,19,21,23-25H,2-9H2,1H3,(H,20,22)/t12-,14+,15+,16-,19-/m1/s1
• InChIKey: JNBIFNQCIFLZNZ-SNOASFMESA-N
• XLogP: -1.73
• TPSA: 171.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide (CID 25117512) is 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide.

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

The canonical SMILES for 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide is CC1=C(CCC(=O)NCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)OC1=O.

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

The InChIKey is JNBIFNQCIFLZNZ-SNOASFMESA-N. The full InChI is InChI=1S/C19H29NO10/c1-10-11(18(27)30-17(10)26)5-6-13(22)20-7-3-2-4-8-28-19-16(25)15(24)14(23)12(9-21)29-19/h12,14-16,19,21,23-25H,2-9H2,1H3,(H,20,22)/t12-,14+,15+,16-,19-/m1/s1.

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

3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide has a molecular weight of 431.44 g/mol, XLogP of -1.73, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-2,5-dioxofuran-3-yl)-N-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]propanamide is sourced from PubChem (CID 25117512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).