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

C46H43F3N8O6S4 — CID 123610168

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

tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate (PubChem CID 123610168) has the molecular formula C46H43F3N8O6S4 and a molecular weight of 989.16 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate
• PubChem CID: 123610168
• Molecular Formula: C46H43F3N8O6S4
• Molecular Weight: 989.16 g/mol
• Exact Mass: 988.21
• IUPAC Name: tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2csc(-c3ccc(NC(=O)C(Sc4nnc(-c5ccsc5)n4Cc4ccccc4)C(F)(F)F)cc3)c2)n1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C46H43F3N8O6S4/c1-44(2,3)62-42(60)56(33-15-11-8-12-16-33)35(58)27-66-41-54-52-38(57(41)43(61)63-45(4,5)6)31-23-34(65-26-31)29-17-19-32(20-18-29)50-39(59)36(46(47,48)49)67-40-53-51-37(30-21-22-64-25-30)55(40)24-28-13-9-7-10-14-28/h7-23,25-26,36H,24,27H2,1-6H3,(H,50,59)
• InChIKey: BBWDGPRGDGKXRX-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 163.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.16
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate (CID 123610168) is tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate.

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

The canonical SMILES for tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate is CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2csc(-c3ccc(NC(=O)C(Sc4nnc(-c5ccsc5)n4Cc4ccccc4)C(F)(F)F)cc3)c2)n1C(=O)OC(C)(C)C)c1ccccc1.

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

The InChIKey is BBWDGPRGDGKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F3N8O6S4/c1-44(2,3)62-42(60)56(33-15-11-8-12-16-33)35(58)27-66-41-54-52-38(57(41)43(61)63-45(4,5)6)31-23-34(65-26-31)29-17-19-32(20-18-29)50-39(59)36(46(47,48)49)67-40-53-51-37(30-21-22-64-25-30)55(40)24-28-13-9-7-10-14-28/h7-23,25-26,36H,24,27H2,1-6H3,(H,50,59).

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

tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate has a molecular weight of 989.16 g/mol, XLogP of 11.55, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[4-[[2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropanoyl]amino]phenyl]thiophen-3-yl]-5-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 123610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).