[2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate

C26H37N3O5S2 — CID 10324873

About [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 10324873) has the molecular formula C26H37N3O5S2 and a molecular weight of 535.73 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate
• PubChem CID: 10324873
• Molecular Formula: C26H37N3O5S2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.22
• IUPAC Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate
• SMILES: Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
• InChI: InChI=1S/C26H37N3O5S2/c1-18-7-8-21(13-19(18)2)14-22(17-34-24(30)26(3,4)5)15-27-25(35)29(31)16-20-9-11-23(12-10-20)28-36(6,32)33/h7-13,22,28,31H,14-17H2,1-6H3,(H,27,35)
• InChIKey: JXHSIHZPZUGAKJ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate (CID 10324873) is [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C.

What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate?

The InChIKey is JXHSIHZPZUGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S2/c1-18-7-8-21(13-19(18)2)14-22(17-34-24(30)26(3,4)5)15-27-25(35)29(31)16-20-9-11-23(12-10-20)28-36(6,32)33/h7-13,22,28,31H,14-17H2,1-6H3,(H,27,35).

What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate?

[2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 535.73 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[hydroxy-[[4-(methanesulfonamido)phenyl]methyl]carbamothioyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10324873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).