N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C17H32N2O11 — CID 131995132

About N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 131995132) has the molecular formula C17H32N2O11 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 131995132
• Molecular Formula: C17H32N2O11
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.20
• IUPAC Name: N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1C(OC2C(O)[C@H](OCCCN)OC(CO)[C@@H]2O)OC(CO)[C@H](O)C1O
• InChI: InChI=1S/C17H32N2O11/c1-7(22)19-10-13(25)11(23)8(5-20)28-16(10)30-15-12(24)9(6-21)29-17(14(15)26)27-4-2-3-18/h8-17,20-21,23-26H,2-6,18H2,1H3,(H,19,22)/t8?,9?,10-,11-,12-,13?,14?,15?,16?,17+/m0/s1
• InChIKey: PBVWHGZZDFESPX-CNSFVUHTSA-N
• XLogP: -4.88
• TPSA: 213.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	8
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-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 131995132) is N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1C(OC2C(O)[C@H](OCCCN)OC(CO)[C@@H]2O)OC(CO)[C@H](O)C1O.

What is the InChIKey of N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is PBVWHGZZDFESPX-CNSFVUHTSA-N. The full InChI is InChI=1S/C17H32N2O11/c1-7(22)19-10-13(25)11(23)8(5-20)28-16(10)30-15-12(24)9(6-21)29-17(14(15)26)27-4-2-3-18/h8-17,20-21,23-26H,2-6,18H2,1H3,(H,19,22)/t8?,9?,10-,11-,12-,13?,14?,15?,16?,17+/m0/s1.

What are the key properties of N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 440.45 g/mol, XLogP of -4.88, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 131995132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).