N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide

C25H26F3N3O6S2 — CID 166005071

About N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide

N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide (PubChem CID 166005071) has the molecular formula C25H26F3N3O6S2 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide
• PubChem CID: 166005071
• Molecular Formula: C25H26F3N3O6S2
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.12
• IUPAC Name: N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide
• SMILES: CSS[C@@H](C)OC1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)cc2=O)O[C@@H]1CO
• InChI: InChI=1S/C25H26F3N3O6S2/c1-15(39-38-2)36-19-12-22(37-20(19)14-32)31-13-17(9-6-10-29-24(35)25(26,27)28)18(11-21(31)33)30-23(34)16-7-4-3-5-8-16/h3-5,7-8,11,13,15,19-20,22,32H,10,12,14H2,1-2H3,(H,29,35)(H,30,34)/t15-,19?,20+,22+/m0/s1
• InChIKey: FZVFCCGEPSWPFP-YNBPMVEWSA-N
• XLogP: 3.15
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide?

The IUPAC name of N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide (CID 166005071) is N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide.

What is the SMILES notation for N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide?

The canonical SMILES for N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide is CSS[C@@H](C)OC1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)cc2=O)O[C@@H]1CO.

What is the InChIKey of N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide?

The InChIKey is FZVFCCGEPSWPFP-YNBPMVEWSA-N. The full InChI is InChI=1S/C25H26F3N3O6S2/c1-15(39-38-2)36-19-12-22(37-20(19)14-32)31-13-17(9-6-10-29-24(35)25(26,27)28)18(11-21(31)33)30-23(34)16-7-4-3-5-8-16/h3-5,7-8,11,13,15,19-20,22,32H,10,12,14H2,1-2H3,(H,29,35)(H,30,34)/t15-,19?,20+,22+/m0/s1.

What are the key properties of N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide?

N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide has a molecular weight of 585.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-4-pyridinyl]benzamide is sourced from PubChem (CID 166005071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).