3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

C28H30N8O4S3 — CID 23228694

About 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 23228694) has the molecular formula C28H30N8O4S3 and a molecular weight of 638.80 g/mol. Its IUPAC name is 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 23228694
• Molecular Formula: C28H30N8O4S3
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.16
• IUPAC Name: 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CN(CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N8O4S3/c1-36(19-24(38)31-18-17-23(37)32-26-33-34-27(41-26)43(30,39)40)25(29)35-42-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3,(H2,29,35)(H,31,38)(H2,30,39,40)(H,32,33,37)
• InChIKey: LDOJOZCZFDRRND-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 185.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (CID 23228694) is 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is CN(CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)/C(N)=N/SC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is LDOJOZCZFDRRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4S3/c1-36(19-24(38)31-18-17-23(37)32-26-33-34-27(41-26)43(30,39)40)25(29)35-42-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3,(H2,29,35)(H,31,38)(H2,30,39,40)(H,32,33,37).

What are the key properties of 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?

3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 638.80 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 23228694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).