tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate

C68H67F3N12O9S6 — CID 123581508

About tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate

tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate (PubChem CID 123581508) has the molecular formula C68H67F3N12O9S6 and a molecular weight of 1445.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate
• PubChem CID: 123581508
• Molecular Formula: C68H67F3N12O9S6
• Molecular Weight: 1445.75 g/mol
• Exact Mass: 1444.34
• IUPAC Name: tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate
• SMILES: CCCC(Sc1nnc(-c2ccc(-c3ccc(NC(=O)C(Sc4nnc(-c5ccc(-c6ccc(N(C(=O)CSc7nnc(-c8cccs8)n7C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc6)s5)n4Cc4ccccc4)C(F)(F)F)cc3)s2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C68H67F3N12O9S6/c1-11-19-51(57(85)72-43-22-16-13-17-23-43)97-61-79-76-56(83(61)64(89)92-67(8,9)10)50-36-34-46(96-50)41-25-29-44(30-26-41)73-58(86)53(68(69,70)71)98-59-77-74-54(80(59)38-40-20-14-12-15-21-40)49-35-33-47(95-49)42-27-31-45(32-28-42)81(62(87)90-65(2,3)4)52(84)39-94-60-78-75-55(48-24-18-37-93-48)82(60)63(88)91-66(5,6)7/h12-18,20-37,51,53H,11,19,38-39H2,1-10H3,(H,72,85)(H,73,86)
• InChIKey: PVOZFYULGTYKEK-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 249.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.75
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate (CID 123581508) is tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate is CCCC(Sc1nnc(-c2ccc(-c3ccc(NC(=O)C(Sc4nnc(-c5ccc(-c6ccc(N(C(=O)CSc7nnc(-c8cccs8)n7C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc6)s5)n4Cc4ccccc4)C(F)(F)F)cc3)s2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1.

What is the InChIKey of tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate?

The InChIKey is PVOZFYULGTYKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67F3N12O9S6/c1-11-19-51(57(85)72-43-22-16-13-17-23-43)97-61-79-76-56(83(61)64(89)92-67(8,9)10)50-36-34-46(96-50)41-25-29-44(30-26-41)73-58(86)53(68(69,70)71)98-59-77-74-54(80(59)38-40-20-14-12-15-21-40)49-35-33-47(95-49)42-27-31-45(32-28-42)81(62(87)90-65(2,3)4)52(84)39-94-60-78-75-55(48-24-18-37-93-48)82(60)63(88)91-66(5,6)7/h12-18,20-37,51,53H,11,19,38-39H2,1-10H3,(H,72,85)(H,73,86).

What are the key properties of tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate?

tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate has a molecular weight of 1445.75 g/mol, XLogP of 17.22, 21 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[5-[5-[3-[4-[5-[5-(1-anilino-1-oxopentan-2-yl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-1,1,1-trifluoro-3-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 123581508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).