N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide

C42H83N3O6 — CID 18633946

About N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide

N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide (PubChem CID 18633946) has the molecular formula C42H83N3O6 and a molecular weight of 726.14 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide
• PubChem CID: 18633946
• Molecular Formula: C42H83N3O6
• Molecular Weight: 726.14 g/mol
• Exact Mass: 725.63
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CN
• InChI: InChI=1S/C42H83N3O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-45(42-39(44-37(47)34-43)41(50)40(49)36(35-46)51-42)38(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36,39-42,46,49-50H,3-35,43H2,1-2H3,(H,44,47)/t36-,39-,40-,41-,42-/m1/s1
• InChIKey: WVJIXOCOUDQREI-AMBNXDTOSA-N
• XLogP: 8.44
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.14
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
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 N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide (CID 18633946) is N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CN.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide?

The InChIKey is WVJIXOCOUDQREI-AMBNXDTOSA-N. The full InChI is InChI=1S/C42H83N3O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-45(42-39(44-37(47)34-43)41(50)40(49)36(35-46)51-42)38(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36,39-42,46,49-50H,3-35,43H2,1-2H3,(H,44,47)/t36-,39-,40-,41-,42-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide?

N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide has a molecular weight of 726.14 g/mol, XLogP of 8.44, 35 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide is sourced from PubChem (CID 18633946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).