tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate

C38H36BrFN8O8S2 — CID 123967741

About tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate

tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate (PubChem CID 123967741) has the molecular formula C38H36BrFN8O8S2 and a molecular weight of 895.79 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
• PubChem CID: 123967741
• Molecular Formula: C38H36BrFN8O8S2
• Molecular Weight: 895.79 g/mol
• Exact Mass: 894.13
• IUPAC Name: tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(SC(F)C(=O)Nc2ccc(-c3cc(-c4nnc(SC(Br)C(=O)Nc5ccccc5)n4C(=O)OC(C)(C)C)co3)cc2)nnc1-c1ccoc1
• InChI: InChI=1S/C38H36BrFN8O8S2/c1-37(2,3)55-35(51)47-29(22-16-17-53-19-22)43-46-34(47)58-28(40)32(50)42-25-14-12-21(13-15-25)26-18-23(20-54-26)30-44-45-33(48(30)36(52)56-38(4,5)6)57-27(39)31(49)41-24-10-8-7-9-11-24/h7-20,27-28H,1-6H3,(H,41,49)(H,42,50)
• InChIKey: IOSAOMVTQCTBQK-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 198.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.79
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate (CID 123967741) is tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate is CC(C)(C)OC(=O)n1c(SC(F)C(=O)Nc2ccc(-c3cc(-c4nnc(SC(Br)C(=O)Nc5ccccc5)n4C(=O)OC(C)(C)C)co3)cc2)nnc1-c1ccoc1.

What is the InChIKey of tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?

The InChIKey is IOSAOMVTQCTBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrFN8O8S2/c1-37(2,3)55-35(51)47-29(22-16-17-53-19-22)43-46-34(47)58-28(40)32(50)42-25-14-12-21(13-15-25)26-18-23(20-54-26)30-44-45-33(48(30)36(52)56-38(4,5)6)57-27(39)31(49)41-24-10-8-7-9-11-24/h7-20,27-28H,1-6H3,(H,41,49)(H,42,50).

What are the key properties of tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?

tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate has a molecular weight of 895.79 g/mol, XLogP of 9.10, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 123967741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).