N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane

C25H42N2O10 — CID 161398642

About N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane

N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane (PubChem CID 161398642) has the molecular formula C25H42N2O10 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane.

Molecular Properties

• Compound Name: N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane
• PubChem CID: 161398642
• Molecular Formula: C25H42N2O10
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.29
• IUPAC Name: N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane
• SMILES: CC(=O)NC1C(OCCCCCCNC(=O)CCC2=C(C)C(=O)OC2=O)OC(CO)C(O)C1O.[2H]CCC
• InChI: InChI=1S/C22H34N2O10.C3H8/c1-12-14(21(31)34-20(12)30)7-8-16(27)23-9-5-3-4-6-10-32-22-17(24-13(2)26)19(29)18(28)15(11-25)33-22;1-3-2/h15,17-19,22,25,28-29H,3-11H2,1-2H3,(H,23,27)(H,24,26);3H2,1-2H3/i;1D
• InChIKey: VTXZWXYLYLINKP-DIYDOPDJSA-N
• XLogP: 0.22
• TPSA: 180.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	0.22
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-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane?

The IUPAC name of N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane (CID 161398642) is N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane.

What is the SMILES notation for N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane?

The canonical SMILES for N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane is CC(=O)NC1C(OCCCCCCNC(=O)CCC2=C(C)C(=O)OC2=O)OC(CO)C(O)C1O.[2H]CCC.

What is the InChIKey of N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane?

The InChIKey is VTXZWXYLYLINKP-DIYDOPDJSA-N. The full InChI is InChI=1S/C22H34N2O10.C3H8/c1-12-14(21(31)34-20(12)30)7-8-16(27)23-9-5-3-4-6-10-32-22-17(24-13(2)26)19(29)18(28)15(11-25)33-22;1-3-2/h15,17-19,22,25,28-29H,3-11H2,1-2H3,(H,23,27)(H,24,26);3H2,1-2H3/i;1D.

What are the key properties of N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane?

N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane has a molecular weight of 531.62 g/mol, XLogP of 0.22, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane is sourced from PubChem (CID 161398642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).