tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate

C36H43N5O8 — CID 87166983

About tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate (PubChem CID 87166983) has the molecular formula C36H43N5O8 and a molecular weight of 673.77 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
• PubChem CID: 87166983
• Molecular Formula: C36H43N5O8
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.31
• IUPAC Name: tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
• SMILES: [H]/N=C(/c1ccc(Oc2cc(Oc3ccc(C(=O)N(C)C)cc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1)N(O)C(C)=O
• InChI: InChI=1S/C36H43N5O8/c1-22(42)41(46)32(37)23-7-15-28(16-8-23)47-30-19-25(20-31(21-30)48-29-17-9-24(10-18-29)34(44)40(5)6)33(43)38-26-11-13-27(14-12-26)39-35(45)49-36(2,3)4/h7-10,15-21,26-27,37,46H,11-14H2,1-6H3,(H,38,43)(H,39,45)/b37-32-
• InChIKey: FYPFTPUNDBNAOH-FTTXPQLCSA-N
• XLogP: 6.10
• TPSA: 170.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate (CID 87166983) is tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate is [H]/N=C(/c1ccc(Oc2cc(Oc3ccc(C(=O)N(C)C)cc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1)N(O)C(C)=O.

What is the InChIKey of tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate?

The InChIKey is FYPFTPUNDBNAOH-FTTXPQLCSA-N. The full InChI is InChI=1S/C36H43N5O8/c1-22(42)41(46)32(37)23-7-15-28(16-8-23)47-30-19-25(20-31(21-30)48-29-17-9-24(10-18-29)34(44)40(5)6)33(43)38-26-11-13-27(14-12-26)39-35(45)49-36(2,3)4/h7-10,15-21,26-27,37,46H,11-14H2,1-6H3,(H,38,43)(H,39,45)/b37-32-.

What are the key properties of tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate has a molecular weight of 673.77 g/mol, XLogP of 6.10, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 87166983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).