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

C41H81N3O7 — CID 18634044

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide (PubChem CID 18634044) has the molecular formula C41H81N3O7 and a molecular weight of 728.11 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
• PubChem CID: 18634044
• Molecular Formula: C41H81N3O7
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.61
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)CO
• InChI: InChI=1S/C41H81N3O7/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-44(36(47)30-28-26-24-22-20-14-12-10-8-6-4-2)41-37(43-40(50)34(42)32-45)39(49)38(48)35(33-46)51-41/h34-35,37-39,41,45-46,48-49H,3-33,42H2,1-2H3,(H,43,50)/t34-,35+,37+,38+,39+,41+/m0/s1
• InChIKey: NWDRAEQGGYIXJS-BVBOYWMDSA-N
• XLogP: 7.02
• TPSA: 165.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide (CID 18634044) is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide.

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

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

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

The InChIKey is NWDRAEQGGYIXJS-BVBOYWMDSA-N. The full InChI is InChI=1S/C41H81N3O7/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-44(36(47)30-28-26-24-22-20-14-12-10-8-6-4-2)41-37(43-40(50)34(42)32-45)39(49)38(48)35(33-46)51-41/h34-35,37-39,41,45-46,48-49H,3-33,42H2,1-2H3,(H,43,50)/t34-,35+,37+,38+,39+,41+/m0/s1.

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide has a molecular weight of 728.11 g/mol, XLogP of 7.02, 34 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide is sourced from PubChem (CID 18634044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).