N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide

C26H52N2O9 — CID 144809075

About N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide

N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide (PubChem CID 144809075) has the molecular formula C26H52N2O9 and a molecular weight of 536.71 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide
• PubChem CID: 144809075
• Molecular Formula: C26H52N2O9
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.37
• IUPAC Name: N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide
• SMILES: CCCCCCCCC(=O)N[C@@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)[C@H](O)[C@@H](C)O
• InChI: InChI=1S/C26H52N2O9/c1-3-4-5-6-7-10-13-21(30)28-19(22(31)18(2)29)16-36-26-25(34)24(33)23(32)20(37-26)17-35-15-12-9-8-11-14-27/h18-20,22-26,29,31-34H,3-17,27H2,1-2H3,(H,28,30)/t18-,19+,20?,22-,23?,24?,25?,26?/m1/s1
• InChIKey: QOTMGKBJDWGYSY-JTNVQMMWSA-N
• XLogP: 0.32
• TPSA: 183.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide (CID 144809075) is N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide is CCCCCCCCC(=O)N[C@@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)[C@H](O)[C@@H](C)O.

What is the InChIKey of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide?

The InChIKey is QOTMGKBJDWGYSY-JTNVQMMWSA-N. The full InChI is InChI=1S/C26H52N2O9/c1-3-4-5-6-7-10-13-21(30)28-19(22(31)18(2)29)16-36-26-25(34)24(33)23(32)20(37-26)17-35-15-12-9-8-11-14-27/h18-20,22-26,29,31-34H,3-17,27H2,1-2H3,(H,28,30)/t18-,19+,20?,22-,23?,24?,25?,26?/m1/s1.

What are the key properties of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide?

N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide has a molecular weight of 536.71 g/mol, XLogP of 0.32, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide is sourced from PubChem (CID 144809075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).