N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide

C32H63N3O7 — CID 53350107

About N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide

N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide (PubChem CID 53350107) has the molecular formula C32H63N3O7 and a molecular weight of 601.87 g/mol. Its IUPAC name is N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide
• PubChem CID: 53350107
• Molecular Formula: C32H63N3O7
• Molecular Weight: 601.87 g/mol
• Exact Mass: 601.47
• IUPAC Name: N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C32H63N3O7/c1-3-5-7-9-11-13-15-17-19-21-27(37)35-25(24-41-32-28(33)30(39)29(38)26(23-36)42-32)31(40)34-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-30,32,36,38-39H,3-24,33H2,1-2H3,(H,34,40)(H,35,37)/t25-,26+,28+,29+,30+,32+/m0/s1
• InChIKey: AVVSDZZWWAOIND-BQEMODBLSA-N
• XLogP: 3.82
• TPSA: 163.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.87
LogP ≤ 5	3.82
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-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide?

The IUPAC name of N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide (CID 53350107) is N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide.

What is the SMILES notation for N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide?

The canonical SMILES for N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide is CCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)NC(=O)CCCCCCCCCCC.

What is the InChIKey of N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide?

The InChIKey is AVVSDZZWWAOIND-BQEMODBLSA-N. The full InChI is InChI=1S/C32H63N3O7/c1-3-5-7-9-11-13-15-17-19-21-27(37)35-25(24-41-32-28(33)30(39)29(38)26(23-36)42-32)31(40)34-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-30,32,36,38-39H,3-24,33H2,1-2H3,(H,34,40)(H,35,37)/t25-,26+,28+,29+,30+,32+/m0/s1.

What are the key properties of N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide?

N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide has a molecular weight of 601.87 g/mol, XLogP of 3.82, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxo-1-(undecylamino)propan-2-yl]dodecanamide is sourced from PubChem (CID 53350107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).