(2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C31H31N3O6S — CID 24779699

About (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 24779699) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 24779699
• Molecular Formula: C31H31N3O6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
• InChI: InChI=1S/C31H31N3O6S/c1-17-13-18(2)30(19(3)14-17)41(39,40)34-25(31(37)38)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)33-27-26(28(35)29(27)36)32-23-11-12-23/h4-10,13-14,16,23,25,32-34H,11-12,15H2,1-3H3,(H,37,38)/t25-/m0/s1
• InChIKey: MLRJOXSFEYKLLF-VWLOTQADSA-N
• XLogP: 4.17
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 24779699) is (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1.

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

The InChIKey is MLRJOXSFEYKLLF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-17-13-18(2)30(19(3)14-17)41(39,40)34-25(31(37)38)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)33-27-26(28(35)29(27)36)32-23-11-12-23/h4-10,13-14,16,23,25,32-34H,11-12,15H2,1-3H3,(H,37,38)/t25-/m0/s1.

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

(2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 573.67 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 24779699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).