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

C27H50N2O12 — CID 101019332

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

N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide (PubChem CID 101019332) has the molecular formula C27H50N2O12 and a molecular weight of 594.70 g/mol. Its IUPAC name is N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
• PubChem CID: 101019332
• Molecular Formula: C27H50N2O12
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.34
• IUPAC Name: N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
• SMILES: O=C(CCCCCCCCCCCCCC(=O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H50N2O12/c30-14-16-20(34)22(36)24(38)26(40-16)28-18(32)12-10-8-6-4-2-1-3-5-7-9-11-13-19(33)29-27-25(39)23(37)21(35)17(15-31)41-27/h16-17,20-27,30-31,34-39H,1-15H2,(H,28,32)(H,29,33)/t16-,17-,20-,21-,22+,23+,24-,25-,26?,27?/m1/s1
• InChIKey: UAXFRMRZCLKALQ-NLALPNCQSA-N
• XLogP: -2.11
• TPSA: 238.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	-2.11
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[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide?

The IUPAC name of N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide (CID 101019332) is N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide.

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

The canonical SMILES for N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide is O=C(CCCCCCCCCCCCCC(=O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is UAXFRMRZCLKALQ-NLALPNCQSA-N. The full InChI is InChI=1S/C27H50N2O12/c30-14-16-20(34)22(36)24(38)26(40-16)28-18(32)12-10-8-6-4-2-1-3-5-7-9-11-13-19(33)29-27-25(39)23(37)21(35)17(15-31)41-27/h16-17,20-27,30-31,34-39H,1-15H2,(H,28,32)(H,29,33)/t16-,17-,20-,21-,22+,23+,24-,25-,26?,27?/m1/s1.

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

N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide has a molecular weight of 594.70 g/mol, XLogP of -2.11, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide is sourced from PubChem (CID 101019332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).