3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C43H39F3N6O9S — CID 142180596

About 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142180596) has the molecular formula C43H39F3N6O9S and a molecular weight of 872.88 g/mol. Its IUPAC name is 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 142180596
• Molecular Formula: C43H39F3N6O9S
• Molecular Weight: 872.88 g/mol
• Exact Mass: 872.25
• IUPAC Name: 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(NC2=C(NC(c3ccc(-c4ccsc4C(NC4=C(Nc5cccc(C(=O)N(C)C)c5O)C(=O)C4O)C(F)(F)F)cc3)c3ccco3)C(O)C2=O)c1O
• InChI: InChI=1S/C43H39F3N6O9S/c1-51(2)41(59)23-8-5-10-25(33(23)53)47-29-31(37(57)35(29)55)49-28(27-12-7-18-61-27)21-15-13-20(14-16-21)22-17-19-62-39(22)40(43(44,45)46)50-32-30(36(56)38(32)58)48-26-11-6-9-24(34(26)54)42(60)52(3)4/h5-19,28,37-38,40,47-50,53-54,57-58H,1-4H3
• InChIKey: FWEWMXDJGYVEMB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 216.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	872.88
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142180596) is 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=C(NC(c3ccc(-c4ccsc4C(NC4=C(Nc5cccc(C(=O)N(C)C)c5O)C(=O)C4O)C(F)(F)F)cc3)c3ccco3)C(O)C2=O)c1O.

What is the InChIKey of 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is FWEWMXDJGYVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F3N6O9S/c1-51(2)41(59)23-8-5-10-25(33(23)53)47-29-31(37(57)35(29)55)49-28(27-12-7-18-61-27)21-15-13-20(14-16-21)22-17-19-62-39(22)40(43(44,45)46)50-32-30(36(56)38(32)58)48-26-11-6-9-24(34(26)54)42(60)52(3)4/h5-19,28,37-38,40,47-50,53-54,57-58H,1-4H3.

What are the key properties of 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 872.88 g/mol, XLogP of 5.23, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[[4-[2-[1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-2,2,2-trifluoroethyl]thiophen-3-yl]phenyl]-(furan-2-yl)methyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142180596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).