3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C47H50N6O9 — CID 142810403

About 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142810403) has the molecular formula C47H50N6O9 and a molecular weight of 842.95 g/mol. Its IUPAC name is 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 142810403
• Molecular Formula: C47H50N6O9
• Molecular Weight: 842.95 g/mol
• Exact Mass: 842.36
• IUPAC Name: 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: COc1ccc(C(CCc2cccc([C@H](Nc3c(Nc4cccc(C(=O)N(C)C)c4O)c(=O)c3=O)C(C)(C)C)c2)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)cc1
• InChI: InChI=1S/C47H50N6O9/c1-47(2,3)44(51-37-36(42(58)43(37)59)50-33-17-11-15-30(39(33)55)46(61)53(6)7)27-13-9-12-25(24-27)18-23-31(26-19-21-28(62-8)22-20-26)48-34-35(41(57)40(34)56)49-32-16-10-14-29(38(32)54)45(60)52(4)5/h9-17,19-22,24,31,44,48-51,54-55H,18,23H2,1-8H3/t31?,44-/m0/s1
• InChIKey: CQJJARCQMGXDBJ-HWBGFEKTSA-N
• XLogP: 6.17
• TPSA: 206.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	842.95
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142810403) is 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is COc1ccc(C(CCc2cccc([C@H](Nc3c(Nc4cccc(C(=O)N(C)C)c4O)c(=O)c3=O)C(C)(C)C)c2)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)cc1.

What is the InChIKey of 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is CQJJARCQMGXDBJ-HWBGFEKTSA-N. The full InChI is InChI=1S/C47H50N6O9/c1-47(2,3)44(51-37-36(42(58)43(37)59)50-33-17-11-15-30(39(33)55)46(61)53(6)7)27-13-9-12-25(24-27)18-23-31(26-19-21-28(62-8)22-20-26)48-34-35(41(57)40(34)56)49-32-16-10-14-29(38(32)54)45(60)52(4)5/h9-17,19-22,24,31,44,48-51,54-55H,18,23H2,1-8H3/t31?,44-/m0/s1.

What are the key properties of 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 842.95 g/mol, XLogP of 6.17, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-[3-[(1R)-1-[[2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]phenyl]-1-(4-methoxyphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142810403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).