tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate

C38H38BrFN8O8S2 — CID 146617290

About tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate

tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate (PubChem CID 146617290) has the molecular formula C38H38BrFN8O8S2 and a molecular weight of 897.81 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate
• PubChem CID: 146617290
• Molecular Formula: C38H38BrFN8O8S2
• Molecular Weight: 897.81 g/mol
• Exact Mass: 896.14
• IUPAC Name: tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(SC(F)C(=O)Nc2ccc(-c3ccc(-c4nnc(SC(Br)C(=O)NC5C=CC=CC5)n4C(=O)OC(C)(C)C)o3)cc2)nnc1-c1ccco1
• InChI: InChI=1S/C38H38BrFN8O8S2/c1-37(2,3)55-35(51)47-29(25-13-10-20-53-25)43-46-34(47)58-28(40)32(50)42-23-16-14-21(15-17-23)24-18-19-26(54-24)30-44-45-33(48(30)36(52)56-38(4,5)6)57-27(39)31(49)41-22-11-8-7-9-12-22/h7-11,13-20,22,27-28H,12H2,1-6H3,(H,41,49)(H,42,50)
• InChIKey: MMHYSUWWKQJUTC-UHFFFAOYSA-N
• XLogP: 8.46
• 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	897.81
LogP ≤ 5	8.46
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-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate (CID 146617290) is tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate is CC(C)(C)OC(=O)n1c(SC(F)C(=O)Nc2ccc(-c3ccc(-c4nnc(SC(Br)C(=O)NC5C=CC=CC5)n4C(=O)OC(C)(C)C)o3)cc2)nnc1-c1ccco1.

What is the InChIKey of tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate?

The InChIKey is MMHYSUWWKQJUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrFN8O8S2/c1-37(2,3)55-35(51)47-29(25-13-10-20-53-25)43-46-34(47)58-28(40)32(50)42-23-16-14-21(15-17-23)24-18-19-26(54-24)30-44-45-33(48(30)36(52)56-38(4,5)6)57-27(39)31(49)41-22-11-8-7-9-12-22/h7-11,13-20,22,27-28H,12H2,1-6H3,(H,41,49)(H,42,50).

What are the key properties of tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate?

tert-butyl 3-[2-[4-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate has a molecular weight of 897.81 g/mol, XLogP of 8.46, 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-[5-[5-[1-bromo-2-(cyclohexa-2,4-dien-1-ylamino)-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-2-yl)-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 146617290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).