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

C21H32N2O10 — CID 58655219

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

N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide (PubChem CID 58655219) has the molecular formula C21H32N2O10 and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide
• PubChem CID: 58655219
• Molecular Formula: C21H32N2O10
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide
• SMILES: CC(=O)N[C@H]1C(OCCCCCNC(=O)CCC2=C(C)C(=O)OC2=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H32N2O10/c1-11-13(20(30)33-19(11)29)6-7-15(26)22-8-4-3-5-9-31-21-16(23-12(2)25)18(28)17(27)14(10-24)32-21/h14,16-18,21,24,27-28H,3-10H2,1-2H3,(H,22,26)(H,23,25)/t14-,16-,17+,18-,21?/m1/s1
• InChIKey: FEHWXPMPSSTJHV-WGLXEVCESA-N
• XLogP: -1.59
• TPSA: 180.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	-1.59
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 N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide?

The IUPAC name of N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide (CID 58655219) is N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide.

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

The canonical SMILES for N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide is CC(=O)N[C@H]1C(OCCCCCNC(=O)CCC2=C(C)C(=O)OC2=O)O[C@H](CO)[C@H](O)[C@@H]1O.

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

The InChIKey is FEHWXPMPSSTJHV-WGLXEVCESA-N. The full InChI is InChI=1S/C21H32N2O10/c1-11-13(20(30)33-19(11)29)6-7-15(26)22-8-4-3-5-9-31-21-16(23-12(2)25)18(28)17(27)14(10-24)32-21/h14,16-18,21,24,27-28H,3-10H2,1-2H3,(H,22,26)(H,23,25)/t14-,16-,17+,18-,21?/m1/s1.

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

N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide has a molecular weight of 472.49 g/mol, XLogP of -1.59, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide is sourced from PubChem (CID 58655219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).