tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate

C35H37F2N3O7S — CID 134227508

About tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 134227508) has the molecular formula C35H37F2N3O7S and a molecular weight of 681.76 g/mol. Its IUPAC name is tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 134227508
• Molecular Formula: C35H37F2N3O7S
• Molecular Weight: 681.76 g/mol
• Exact Mass: 681.23
• IUPAC Name: tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)c3)cc12
• InChI: InChI=1S/C35H37F2N3O7S/c1-35(2,3)47-34(43)27-10-7-16-39(27)33(42)23-9-6-8-22(18-23)25-19-26-29(20-28(25)40(17-15-36)48(5,44)45)46-31(30(26)32(41)38-4)21-11-13-24(37)14-12-21/h6,8-9,11-14,18-20,27H,7,10,15-17H2,1-5H3,(H,38,41)/t27-/m0/s1
• InChIKey: XKWURTGSYBEBKJ-MHZLTWQESA-N
• XLogP: 5.95
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.76
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate (CID 134227508) is tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)c3)cc12.

What is the InChIKey of tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate?

The InChIKey is XKWURTGSYBEBKJ-MHZLTWQESA-N. The full InChI is InChI=1S/C35H37F2N3O7S/c1-35(2,3)47-34(43)27-10-7-16-39(27)33(42)23-9-6-8-22(18-23)25-19-26-29(20-28(25)40(17-15-36)48(5,44)45)46-31(30(26)32(41)38-4)21-11-13-24(37)14-12-21/h6,8-9,11-14,18-20,27H,7,10,15-17H2,1-5H3,(H,38,41)/t27-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 681.76 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134227508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).