tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate

C36H40FN5O7S — CID 122503922

About tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate

tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate (PubChem CID 122503922) has the molecular formula C36H40FN5O7S and a molecular weight of 705.81 g/mol. Its IUPAC name is tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate
• PubChem CID: 122503922
• Molecular Formula: C36H40FN5O7S
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.26
• IUPAC Name: tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate
• SMILES: [H]/N=C/[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(CC)S(C)(=O)=O)c1
• InChI: InChI=1S/C36H40FN5O7S/c1-7-42(50(6,46)47)29-19-30-28(31(33(43)39-5)32(48-30)22-11-13-25(37)14-12-22)18-27(29)23-9-8-10-24(17-23)34(44)41-16-15-40(21-26(41)20-38)35(45)49-36(2,3)4/h8-14,17-20,26,38H,7,15-16,21H2,1-6H3,(H,39,43)/b38-20+/t26-/m0/s1
• InChIKey: ZBIUZJBQCLCJAO-LATVHNIKSA-N
• XLogP: 5.76
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate (CID 122503922) is tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate is [H]/N=C/[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(CC)S(C)(=O)=O)c1.

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

The InChIKey is ZBIUZJBQCLCJAO-LATVHNIKSA-N. The full InChI is InChI=1S/C36H40FN5O7S/c1-7-42(50(6,46)47)29-19-30-28(31(33(43)39-5)32(48-30)22-11-13-25(37)14-12-22)18-27(29)23-9-8-10-24(17-23)34(44)41-16-15-40(21-26(41)20-38)35(45)49-36(2,3)4/h8-14,17-20,26,38H,7,15-16,21H2,1-6H3,(H,39,43)/b38-20+/t26-/m0/s1.

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

tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate has a molecular weight of 705.81 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate is sourced from PubChem (CID 122503922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).