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

C41H81N3O6 — CID 131721254

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

N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide (PubChem CID 131721254) has the molecular formula C41H81N3O6 and a molecular weight of 712.11 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide
• PubChem CID: 131721254
• Molecular Formula: C41H81N3O6
• Molecular Weight: 712.11 g/mol
• Exact Mass: 711.61
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@]1(N)O[C@H](CO)[C@@H](O)[C@H](O)C1C(=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(43)37(38(47)34(3)42)40(49)39(48)35(33-45)50-41/h34-35,37,39-40,45,48-49H,4-33,42-43H2,1-3H3/t34-,35+,37?,39+,40+,41-/m0/s1
• InChIKey: HKGNSRPSHUEKGT-MQTMQFCWSA-N
• XLogP: 8.04
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.11
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide (CID 131721254) is N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide.

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

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@]1(N)O[C@H](CO)[C@@H](O)[C@H](O)C1C(=O)[C@H](C)N.

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

The InChIKey is HKGNSRPSHUEKGT-MQTMQFCWSA-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(43)37(38(47)34(3)42)40(49)39(48)35(33-45)50-41/h34-35,37,39-40,45,48-49H,4-33,42-43H2,1-3H3/t34-,35+,37?,39+,40+,41-/m0/s1.

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

N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide has a molecular weight of 712.11 g/mol, XLogP of 8.04, 33 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-amino-3-[(2S)-2-aminopropanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadecanamide is sourced from PubChem (CID 131721254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).