6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol

C24H50N2O11 — CID 171563799

About 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol

6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol (PubChem CID 171563799) has the molecular formula C24H50N2O11 and a molecular weight of 542.67 g/mol. Its IUPAC name is 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol.

Molecular Properties

• Compound Name: 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol
• PubChem CID: 171563799
• Molecular Formula: C24H50N2O11
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.34
• IUPAC Name: 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol
• SMILES: CCOCC(O)C(C)O.NCCCCCC(=O)N(CCCO)CCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C18H36N2O8.C6H14O3/c19-7-3-1-2-6-14(23)20(8-4-10-21)9-5-11-27-18-17(26)16(25)15(24)13(12-22)28-18;1-3-9-4-6(8)5(2)7/h13,15-18,21-22,24-26H,1-12,19H2;5-8H,3-4H2,1-2H3/t13?,15-,16?,17?,18+;/m1./s1
• InChIKey: YWEBKTCYIWQFPY-CPQCJGCISA-N
• XLogP: -2.31
• TPSA: 215.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	-2.31
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 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol?

The IUPAC name of 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol (CID 171563799) is 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol.

What is the SMILES notation for 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol?

The canonical SMILES for 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol is CCOCC(O)C(C)O.NCCCCCC(=O)N(CCCO)CCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O.

What is the InChIKey of 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol?

The InChIKey is YWEBKTCYIWQFPY-CPQCJGCISA-N. The full InChI is InChI=1S/C18H36N2O8.C6H14O3/c19-7-3-1-2-6-14(23)20(8-4-10-21)9-5-11-27-18-17(26)16(25)15(24)13(12-22)28-18;1-3-9-4-6(8)5(2)7/h13,15-18,21-22,24-26H,1-12,19H2;5-8H,3-4H2,1-2H3/t13?,15-,16?,17?,18+;/m1./s1.

What are the key properties of 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol?

6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol has a molecular weight of 542.67 g/mol, XLogP of -2.31, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(3-hydroxypropyl)-N-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide;1-ethoxybutane-2,3-diol is sourced from PubChem (CID 171563799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).