(E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide

C21H27N5O8 — CID 53348504

About (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide

(E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide (PubChem CID 53348504) has the molecular formula C21H27N5O8 and a molecular weight of 477.47 g/mol. Its IUPAC name is (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
• PubChem CID: 53348504
• Molecular Formula: C21H27N5O8
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.19
• IUPAC Name: (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
• SMILES: COc1ccc(CONC(=O)/C=C/c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)cc1
• InChI: InChI=1S/C21H27N5O8/c1-12(28)22-18-20(31)19(30)16(10-27)34-21(18)26-9-14(23-25-26)5-8-17(29)24-33-11-13-3-6-15(32-2)7-4-13/h3-9,16,18-21,27,30-31H,10-11H2,1-2H3,(H,22,28)(H,24,29)/b8-5+/t16-,18-,19-,20-,21-/m1/s1
• InChIKey: OEVZMCOGLUAVNH-GCHZLMSISA-N
• XLogP: -1.34
• TPSA: 177.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?

The IUPAC name of (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide (CID 53348504) is (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide is COc1ccc(CONC(=O)/C=C/c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)cc1.

What is the InChIKey of (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?

The InChIKey is OEVZMCOGLUAVNH-GCHZLMSISA-N. The full InChI is InChI=1S/C21H27N5O8/c1-12(28)22-18-20(31)19(30)16(10-27)34-21(18)26-9-14(23-25-26)5-8-17(29)24-33-11-13-3-6-15(32-2)7-4-13/h3-9,16,18-21,27,30-31H,10-11H2,1-2H3,(H,22,28)(H,24,29)/b8-5+/t16-,18-,19-,20-,21-/m1/s1.

What are the key properties of (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?

(E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide has a molecular weight of 477.47 g/mol, XLogP of -1.34, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide is sourced from PubChem (CID 53348504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).