tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane

C41H49ClFN3O5 — CID 146237156

About tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane

tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane (PubChem CID 146237156) has the molecular formula C41H49ClFN3O5 and a molecular weight of 718.31 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane
• PubChem CID: 146237156
• Molecular Formula: C41H49ClFN3O5
• Molecular Weight: 718.31 g/mol
• Exact Mass: 717.33
• IUPAC Name: tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2cc(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)cc1.CCCCCC
• InChI: InChI=1S/C35H35ClFN3O5.C6H14/c1-35(2,3)45-34(43)39-18-20-7-9-22(10-8-20)26-14-21(13-23-11-12-44-32(23)26)15-30(41)40-28-16-25(28)17-29(40)33(42)38-19-24-5-4-6-27(36)31(24)37;1-3-5-6-4-2/h4-14,25,28-29H,15-19H2,1-3H3,(H,38,42)(H,39,43);3-6H2,1-2H3/t25-,28-,29+;/m1./s1
• InChIKey: MJLSNKNCZQUEQS-ROSMWYFASA-N
• XLogP: 9.35
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.31
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane?

The IUPAC name of tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane (CID 146237156) is tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane.

What is the SMILES notation for tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane?

The canonical SMILES for tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane is CC(C)(C)OC(=O)NCc1ccc(-c2cc(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)cc1.CCCCCC.

What is the InChIKey of tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane?

The InChIKey is MJLSNKNCZQUEQS-ROSMWYFASA-N. The full InChI is InChI=1S/C35H35ClFN3O5.C6H14/c1-35(2,3)45-34(43)39-18-20-7-9-22(10-8-20)26-14-21(13-23-11-12-44-32(23)26)15-30(41)40-28-16-25(28)17-29(40)33(42)38-19-24-5-4-6-27(36)31(24)37;1-3-5-6-4-2/h4-14,25,28-29H,15-19H2,1-3H3,(H,38,42)(H,39,43);3-6H2,1-2H3/t25-,28-,29+;/m1./s1.

What are the key properties of tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane?

tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane has a molecular weight of 718.31 g/mol, XLogP of 9.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane is sourced from PubChem (CID 146237156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).