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

C46H91N3O6 — CID 18634016

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide (PubChem CID 18634016) has the molecular formula C46H91N3O6 and a molecular weight of 782.25 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide
• PubChem CID: 18634016
• Molecular Formula: C46H91N3O6
• Molecular Weight: 782.25 g/mol
• Exact Mass: 781.69
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)CC(C)C
• InChI: InChI=1S/C46H91N3O6/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(51)49(35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2)46-42(44(53)43(52)40(37-50)55-46)48-45(54)39(47)36-38(3)4/h38-40,42-44,46,50,52-53H,5-37,47H2,1-4H3,(H,48,54)/t39-,40+,42+,43+,44+,46+/m0/s1
• InChIKey: XYYHFFXAZCDZLD-DBBBTFFDSA-N
• XLogP: 9.85
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.25
LogP ≤ 5	9.85
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-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide (CID 18634016) is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide.

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

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

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

The InChIKey is XYYHFFXAZCDZLD-DBBBTFFDSA-N. The full InChI is InChI=1S/C46H91N3O6/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(51)49(35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2)46-42(44(53)43(52)40(37-50)55-46)48-45(54)39(47)36-38(3)4/h38-40,42-44,46,50,52-53H,5-37,47H2,1-4H3,(H,48,54)/t39-,40+,42+,43+,44+,46+/m0/s1.

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide has a molecular weight of 782.25 g/mol, XLogP of 9.85, 37 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-amino-4-methylpentanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecyloctadecanamide is sourced from PubChem (CID 18634016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).