N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide

C28H52N2O12 — CID 54571177

About N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide

N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide (PubChem CID 54571177) has the molecular formula C28H52N2O12 and a molecular weight of 608.73 g/mol. Its IUPAC name is N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
• PubChem CID: 54571177
• Molecular Formula: C28H52N2O12
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.35
• IUPAC Name: N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
• SMILES: O=C(CCCCCCCCCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H52N2O12/c31-15-17-21(35)23(37)25(39)27(41-17)29-19(33)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(34)30-28-26(40)24(38)22(36)18(16-32)42-28/h17-18,21-28,31-32,35-40H,1-16H2,(H,29,33)(H,30,34)/t17-,18-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
• InChIKey: ZXIWVQOKLLMBAN-APRWHZIJSA-N
• XLogP: -1.72
• TPSA: 238.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide?

The IUPAC name of N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide (CID 54571177) is N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide.

What is the SMILES notation for N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide?

The canonical SMILES for N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide is O=C(CCCCCCCCCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide?

The InChIKey is ZXIWVQOKLLMBAN-APRWHZIJSA-N. The full InChI is InChI=1S/C28H52N2O12/c31-15-17-21(35)23(37)25(39)27(41-17)29-19(33)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(34)30-28-26(40)24(38)22(36)18(16-32)42-28/h17-18,21-28,31-32,35-40H,1-16H2,(H,29,33)(H,30,34)/t17-,18-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1.

What are the key properties of N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide?

N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide has a molecular weight of 608.73 g/mol, XLogP of -1.72, 19 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide is sourced from PubChem (CID 54571177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).