tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate

C39H47F2N5O9 — CID 87166942

About tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate (PubChem CID 87166942) has the molecular formula C39H47F2N5O9 and a molecular weight of 767.83 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
• PubChem CID: 87166942
• Molecular Formula: C39H47F2N5O9
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.33
• IUPAC Name: tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
• SMILES: [H]/N=C(/c1cc(F)c(Oc2cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)c(F)c1)N(O)C(C)=O
• InChI: InChI=1S/C39H47F2N5O9/c1-22(47)46(51)34(42)24-18-31(40)33(32(41)19-24)53-30-17-25(35(48)44-26-10-12-27(13-11-26)45-37(50)55-39(5,6)7)16-29(20-30)52-28-14-8-23(9-15-28)21-43-36(49)54-38(2,3)4/h8-9,14-20,26-27,42,51H,10-13,21H2,1-7H3,(H,43,49)(H,44,48)(H,45,50)/b42-34-
• InChIKey: JJPDZZKTPGUWAQ-OEXHGEGMSA-N
• XLogP: 7.70
• TPSA: 188.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate (CID 87166942) is tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate is [H]/N=C(/c1cc(F)c(Oc2cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)c(F)c1)N(O)C(C)=O.

What is the InChIKey of tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?

The InChIKey is JJPDZZKTPGUWAQ-OEXHGEGMSA-N. The full InChI is InChI=1S/C39H47F2N5O9/c1-22(47)46(51)34(42)24-18-31(40)33(32(41)19-24)53-30-17-25(35(48)44-26-10-12-27(13-11-26)45-37(50)55-39(5,6)7)16-29(20-30)52-28-14-8-23(9-15-28)21-43-36(49)54-38(2,3)4/h8-9,14-20,26-27,42,51H,10-13,21H2,1-7H3,(H,43,49)(H,44,48)(H,45,50)/b42-34-.

What are the key properties of tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?

tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate has a molecular weight of 767.83 g/mol, XLogP of 7.70, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)-2,6-difluorophenoxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 87166942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).