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

C41H81N3O6 — CID 18633984

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide (PubChem CID 18633984) has the molecular formula C41H81N3O6 and a molecular weight of 712.11 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide
• PubChem CID: 18633984
• Molecular Formula: C41H81N3O6
• Molecular Weight: 712.11 g/mol
• Exact Mass: 711.61
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N
• InChI: InChI=1S/C41H81N3O6/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(46)44(32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-37(43-40(49)34(3)42)39(48)38(47)35(33-45)50-41/h34-35,37-39,41,45,47-48H,4-33,42H2,1-3H3,(H,43,49)/t34-,35+,37+,38+,39+,41+/m0/s1
• InChIKey: BSVLXYRXORGKFX-BVBOYWMDSA-N
• XLogP: 8.05
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.11
LogP ≤ 5	8.05
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-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide (CID 18633984) is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide.

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

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

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

The InChIKey is BSVLXYRXORGKFX-BVBOYWMDSA-N. The full InChI is InChI=1S/C41H81N3O6/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(46)44(32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-37(43-40(49)34(3)42)39(48)38(47)35(33-45)50-41/h34-35,37-39,41,45,47-48H,4-33,42H2,1-3H3,(H,43,49)/t34-,35+,37+,38+,39+,41+/m0/s1.

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide has a molecular weight of 712.11 g/mol, XLogP of 8.05, 33 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-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide is sourced from PubChem (CID 18633984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).