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

C23H45N3O7 — CID 102473240

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

N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide (PubChem CID 102473240) has the molecular formula C23H45N3O7 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
• PubChem CID: 102473240
• Molecular Formula: C23H45N3O7
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.33
• IUPAC Name: N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
• SMILES: NCCNC(=O)CCCCCCCCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H45N3O7/c24-14-15-25-18(28)12-10-8-6-4-2-1-3-5-7-9-11-13-19(29)26-23-22(32)21(31)20(30)17(16-27)33-23/h17,20-23,27,30-32H,1-16,24H2,(H,25,28)(H,26,29)/t17-,20-,21+,22-,23-/m1/s1
• InChIKey: DMTGOJDORIAOGT-LDBVRRDLSA-N
• XLogP: 0.05
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
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-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide?

The IUPAC name of N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide (CID 102473240) is N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide.

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

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

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

The InChIKey is DMTGOJDORIAOGT-LDBVRRDLSA-N. The full InChI is InChI=1S/C23H45N3O7/c24-14-15-25-18(28)12-10-8-6-4-2-1-3-5-7-9-11-13-19(29)26-23-22(32)21(31)20(30)17(16-27)33-23/h17,20-23,27,30-32H,1-16,24H2,(H,25,28)(H,26,29)/t17-,20-,21+,22-,23-/m1/s1.

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

N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide has a molecular weight of 475.63 g/mol, XLogP of 0.05, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide is sourced from PubChem (CID 102473240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).