tert-butyl N-[[4-[5-[2-[(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

C35H35ClFN3O5 — CID 146249719

About tert-butyl N-[[4-[5-[2-[(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

tert-butyl N-[[4-[5-[2-[(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 (PubChem CID 146249719) has the molecular formula C35H35ClFN3O5 and a molecular weight of 632.13 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[2-[(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.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[2-[(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
• PubChem CID: 146249719
• Molecular Formula: C35H35ClFN3O5
• Molecular Weight: 632.13 g/mol
• Exact Mass: 631.22
• IUPAC Name: tert-butyl N-[[4-[5-[2-[(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
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2cc(CC(=O)N3C4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)cc1
• InChI: InChI=1S/C35H35ClFN3O5/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/h4-14,25,28-29H,15-19H2,1-3H3,(H,38,42)(H,39,43)/t25-,28?,29+/m1/s1
• InChIKey: MKFAKESFOMMQCI-WWGPXUETSA-N
• XLogP: 6.77
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.13
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[2-[(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?

The IUPAC name of tert-butyl N-[[4-[5-[2-[(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 (CID 146249719) is tert-butyl N-[[4-[5-[2-[(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.

What is the SMILES notation for tert-butyl N-[[4-[5-[2-[(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?

The canonical SMILES for tert-butyl N-[[4-[5-[2-[(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 is CC(C)(C)OC(=O)NCc1ccc(-c2cc(CC(=O)N3C4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)cc1.

What is the InChIKey of tert-butyl N-[[4-[5-[2-[(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?

The InChIKey is MKFAKESFOMMQCI-WWGPXUETSA-N. The full InChI is InChI=1S/C35H35ClFN3O5/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/h4-14,25,28-29H,15-19H2,1-3H3,(H,38,42)(H,39,43)/t25-,28?,29+/m1/s1.

What are the key properties of tert-butyl N-[[4-[5-[2-[(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?

tert-butyl N-[[4-[5-[2-[(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 has a molecular weight of 632.13 g/mol, XLogP of 6.77, 8 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-[(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 is sourced from PubChem (CID 146249719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).