tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate

C28H33FN2O6S2 — CID 166463326

About tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate

tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate (PubChem CID 166463326) has the molecular formula C28H33FN2O6S2 and a molecular weight of 576.71 g/mol. Its IUPAC name is tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate.

Molecular Properties

• Compound Name: tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
• PubChem CID: 166463326
• Molecular Formula: C28H33FN2O6S2
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.18
• IUPAC Name: tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
• SMILES: CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(SC(=O)OC(C)(C)C)c2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33FN2O6S2/c1-27(2,3)36-25(32)30(7)17-19-15-24(22-13-8-9-14-23(22)29)31(18-19)39(34,35)21-12-10-11-20(16-21)38-26(33)37-28(4,5)6/h8-16,18H,17H2,1-7H3
• InChIKey: LPCUZYGPOJCAIN-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 94.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate?

The IUPAC name of tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate (CID 166463326) is tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate.

What is the SMILES notation for tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate?

The canonical SMILES for tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(SC(=O)OC(C)(C)C)c2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate?

The InChIKey is LPCUZYGPOJCAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O6S2/c1-27(2,3)36-25(32)30(7)17-19-15-24(22-13-8-9-14-23(22)29)31(18-19)39(34,35)21-12-10-11-20(16-21)38-26(33)37-28(4,5)6/h8-16,18H,17H2,1-7H3.

What are the key properties of tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate?

tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate has a molecular weight of 576.71 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate is sourced from PubChem (CID 166463326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).