tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate

C26H40BrF3N4O7S — CID 87598979

About tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate

tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate (PubChem CID 87598979) has the molecular formula C26H40BrF3N4O7S and a molecular weight of 689.59 g/mol. Its IUPAC name is tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate
• PubChem CID: 87598979
• Molecular Formula: C26H40BrF3N4O7S
• Molecular Weight: 689.59 g/mol
• Exact Mass: 688.18
• IUPAC Name: tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCNC(=O)OC(C)(C)CNCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
• InChI: InChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)32-16-33-23(36)41-25(4,5)15-31-13-17-6-8-18(9-7-17)14-34-42(37,38)21-11-10-19(27)12-20(21)39-26(28,29)30/h10-12,17-18,31,34H,6-9,13-16H2,1-5H3,(H,32,35)(H,33,36)
• InChIKey: GSZQTUFXJXLSHC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate?

The IUPAC name of tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate (CID 87598979) is tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate is CC(C)(C)OC(=O)NCNC(=O)OC(C)(C)CNCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate?

The InChIKey is GSZQTUFXJXLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)32-16-33-23(36)41-25(4,5)15-31-13-17-6-8-18(9-7-17)14-34-42(37,38)21-11-10-19(27)12-20(21)39-26(28,29)30/h10-12,17-18,31,34H,6-9,13-16H2,1-5H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate?

tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate has a molecular weight of 689.59 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 87598979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).