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

C26H40BrF3N4O7S — CID 86610877

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

tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate (PubChem CID 86610877) has the molecular formula C26H40BrF3N4O7S and a molecular weight of 689.59 g/mol. Its IUPAC name is tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
• PubChem CID: 86610877
• Molecular Formula: C26H40BrF3N4O7S
• Molecular Weight: 689.59 g/mol
• Exact Mass: 688.18
• IUPAC Name: tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)33-21(34-23(36)41-25(4,5)6)31-14-16-7-9-17(10-8-16)15-32-42(37,38)20-12-11-18(27)13-19(20)39-26(28,29)30/h11-13,16-17,21,31-32H,7-10,14-15H2,1-6H3,(H,33,35)(H,34,36)
• InChIKey: PWZRBOFJTBWGAC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.59
LogP ≤ 5	5.36
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-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?

The IUPAC name of tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate (CID 86610877) is tert-butyl N-[[[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-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate is CC(C)(C)OC(=O)NC(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)NC(=O)OC(C)(C)C.

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

The InChIKey is PWZRBOFJTBWGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)33-21(34-23(36)41-25(4,5)6)31-14-16-7-9-17(10-8-16)15-32-42(37,38)20-12-11-18(27)13-19(20)39-26(28,29)30/h11-13,16-17,21,31-32H,7-10,14-15H2,1-6H3,(H,33,35)(H,34,36).

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

tert-butyl N-[[[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 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 86610877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).