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

C44H87N3O6 — CID 70295231

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

N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide (PubChem CID 70295231) has the molecular formula C44H87N3O6 and a molecular weight of 754.19 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
• PubChem CID: 70295231
• Molecular Formula: C44H87N3O6
• Molecular Weight: 754.19 g/mol
• Exact Mass: 753.66
• IUPAC Name: N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)CN
• InChI: InChI=1S/C44H87N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(44-41(46-39(49)36-45)43(52)42(51)38(37-48)53-44)40(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41-44,48,51-52H,3-37,45H2,1-2H3,(H,46,49)/t38-,41+,42-,43-,44-/m1/s1
• InChIKey: FOONVEQFDGLAEW-UGNQPXQVSA-N
• XLogP: 9.22
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.19
LogP ≤ 5	9.22
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,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide?

The IUPAC name of N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide (CID 70295231) is N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide.

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

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

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

The InChIKey is FOONVEQFDGLAEW-UGNQPXQVSA-N. The full InChI is InChI=1S/C44H87N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(44-41(46-39(49)36-45)43(52)42(51)38(37-48)53-44)40(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41-44,48,51-52H,3-37,45H2,1-2H3,(H,46,49)/t38-,41+,42-,43-,44-/m1/s1.

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

N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide has a molecular weight of 754.19 g/mol, XLogP of 9.22, 37 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide is sourced from PubChem (CID 70295231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).