[(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate

C28H33BrF2N2O4S — CID 175285662

About [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate

[(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate (PubChem CID 175285662) has the molecular formula C28H33BrF2N2O4S and a molecular weight of 611.55 g/mol. Its IUPAC name is [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate
• PubChem CID: 175285662
• Molecular Formula: C28H33BrF2N2O4S
• Molecular Weight: 611.55 g/mol
• Exact Mass: 610.13
• IUPAC Name: [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)O[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1Br)CCCC2
• InChI: InChI=1S/C28H33BrF2N2O4S/c1-27(2,3)33-26(34)37-23(15-17-13-18(30)16-19(31)14-17)25-24(29)21-10-8-7-9-20(21)22(32-25)11-12-28(4,5)38(6,35)36/h13-14,16,23H,7-10,15H2,1-6H3,(H,33,34)/t23-/m0/s1
• InChIKey: ANVJWRBVKCAPOY-QHCPKHFHSA-N
• XLogP: 5.98
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

The IUPAC name of [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate (CID 175285662) is [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate.

What is the SMILES notation for [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

The canonical SMILES for [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1Br)CCCC2.

What is the InChIKey of [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

The InChIKey is ANVJWRBVKCAPOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33BrF2N2O4S/c1-27(2,3)33-26(34)37-23(15-17-13-18(30)16-19(31)14-17)25-24(29)21-10-8-7-9-20(21)22(32-25)11-12-28(4,5)38(6,35)36/h13-14,16,23H,7-10,15H2,1-6H3,(H,33,34)/t23-/m0/s1.

What are the key properties of [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

[(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate has a molecular weight of 611.55 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175285662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).