methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C32H33N3O6S — CID 22093003

About methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 22093003) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• PubChem CID: 22093003
• Molecular Formula: C32H33N3O6S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.21
• IUPAC Name: methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• SMILES: COC(=O)C(Cc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C32H33N3O6S/c1-18-14-19(2)31(20(3)15-18)42(39,40)35-26(32(38)41-4)16-21-8-10-22(11-9-21)23-6-5-7-25(17-23)34-28-27(29(36)30(28)37)33-24-12-13-24/h5-11,14-15,17,24,26,33-35H,12-13,16H2,1-4H3
• InChIKey: LFBMPDXCAJWEQH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 22093003) is methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is COC(=O)C(Cc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The InChIKey is LFBMPDXCAJWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-18-14-19(2)31(20(3)15-18)42(39,40)35-26(32(38)41-4)16-21-8-10-22(11-9-21)23-6-5-7-25(17-23)34-28-27(29(36)30(28)37)33-24-12-13-24/h5-11,14-15,17,24,26,33-35H,12-13,16H2,1-4H3.

What are the key properties of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 587.70 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 22093003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).