tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C36H42F2IN3O6S — CID 146201546

About tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 146201546) has the molecular formula C36H42F2IN3O6S and a molecular weight of 809.71 g/mol. Its IUPAC name is tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 146201546
• Molecular Formula: C36H42F2IN3O6S
• Molecular Weight: 809.71 g/mol
• Exact Mass: 809.18
• IUPAC Name: tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(I)cc1
• InChI: InChI=1S/C36H42F2IN3O6S/c1-35(2,3)48-34(44)40-26-20-27-14-15-28(21-26)42(27)33(43)32(36(37,38)24-10-12-25(39)13-11-24)41-49(45,46)31-17-9-22-18-30(16-8-23(22)19-31)47-29-6-4-5-7-29/h8-13,16-19,26-29,32,41H,4-7,14-15,20-21H2,1-3H3,(H,40,44)/t26?,27?,28?,32-/m1/s1
• InChIKey: GMHVMBLDWUPDDP-AOIZSCLUSA-N
• XLogP: 7.25
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.71
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 146201546) is tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(I)cc1.

What is the InChIKey of tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is GMHVMBLDWUPDDP-AOIZSCLUSA-N. The full InChI is InChI=1S/C36H42F2IN3O6S/c1-35(2,3)48-34(44)40-26-20-27-14-15-28(21-26)42(27)33(43)32(36(37,38)24-10-12-25(39)13-11-24)41-49(45,46)31-17-9-22-18-30(16-8-23(22)19-31)47-29-6-4-5-7-29/h8-13,16-19,26-29,32,41H,4-7,14-15,20-21H2,1-3H3,(H,40,44)/t26?,27?,28?,32-/m1/s1.

What are the key properties of tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 809.71 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 146201546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).