tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate

C24H38N6O7S — CID 123538130

About tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 123538130) has the molecular formula C24H38N6O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 123538130
• Molecular Formula: C24H38N6O7S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.25
• IUPAC Name: tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)C(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
• InChI: InChI=1S/C24H38N6O7S/c1-17(2)21(30-16-20(28-29-30)18-6-8-19(9-7-18)38(25,33)34)22(31)26-10-12-35-14-15-36-13-11-27-23(32)37-24(3,4)5/h6-9,16-17,21H,10-15H2,1-5H3,(H,26,31)(H,27,32)(H2,25,33,34)
• InChIKey: CSNHHMPSPYNJLY-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 123538130) is tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)C(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is CSNHHMPSPYNJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O7S/c1-17(2)21(30-16-20(28-29-30)18-6-8-19(9-7-18)38(25,33)34)22(31)26-10-12-35-14-15-36-13-11-27-23(32)37-24(3,4)5/h6-9,16-17,21H,10-15H2,1-5H3,(H,26,31)(H,27,32)(H2,25,33,34).

What are the key properties of tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 554.67 g/mol, XLogP of 1.46, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 123538130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).