N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C29H40F3N5O15 — CID 140825093

About N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 140825093) has the molecular formula C29H40F3N5O15 and a molecular weight of 755.65 g/mol. Its IUPAC name is N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 140825093
• Molecular Formula: C29H40F3N5O15
• Molecular Weight: 755.65 g/mol
• Exact Mass: 755.25
• IUPAC Name: N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C3O)C(NCC=O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C29H40F3N5O15/c30-29(31,32)28(36-37-28)11-3-1-10(2-4-11)24(46)35-16-20(44)22(13(8-40)48-25(16)47)52-27-17(34-5-6-38)21(45)23(14(9-41)50-27)51-26-15(33)19(43)18(42)12(7-39)49-26/h1-4,6,12-23,25-27,34,39-45,47H,5,7-9,33H2,(H,35,46)
• InChIKey: NCCJFRQQYSZGFF-UHFFFAOYSA-N
• XLogP: -5.19
• TPSA: 316.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.65
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 140825093) is N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C3O)C(NCC=O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is NCCJFRQQYSZGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N5O15/c30-29(31,32)28(36-37-28)11-3-1-10(2-4-11)24(46)35-16-20(44)22(13(8-40)48-25(16)47)52-27-17(34-5-6-38)21(45)23(14(9-41)50-27)51-26-15(33)19(43)18(42)12(7-39)49-26/h1-4,6,12-23,25-27,34,39-45,47H,5,7-9,33H2,(H,35,46).

What are the key properties of N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 755.65 g/mol, XLogP of -5.19, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 140825093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).