tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate

C24H33N7O4S2 — CID 142617381

About tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate

tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate (PubChem CID 142617381) has the molecular formula C24H33N7O4S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate
• PubChem CID: 142617381
• Molecular Formula: C24H33N7O4S2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.20
• IUPAC Name: tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate
• SMILES: CSSC(C)(C)CNC(=O)c1nc2ccc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cc2n1C
• InChI: InChI=1S/C24H33N7O4S2/c1-23(2,3)35-22(34)29-17-12-30(6)18(28-17)21(33)26-14-9-10-15-16(11-14)31(7)19(27-15)20(32)25-13-24(4,5)37-36-8/h9-12H,13H2,1-8H3,(H,25,32)(H,26,33)(H,29,34)
• InChIKey: UDOCVFVSCMNBNT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 132.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate (CID 142617381) is tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate is CSSC(C)(C)CNC(=O)c1nc2ccc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cc2n1C.

What is the InChIKey of tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate?

The InChIKey is UDOCVFVSCMNBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4S2/c1-23(2,3)35-22(34)29-17-12-30(6)18(28-17)21(33)26-14-9-10-15-16(11-14)31(7)19(27-15)20(32)25-13-24(4,5)37-36-8/h9-12H,13H2,1-8H3,(H,25,32)(H,26,33)(H,29,34).

What are the key properties of tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate?

tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate has a molecular weight of 547.71 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-methyl-2-[[3-methyl-2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]benzimidazol-5-yl]carbamoyl]imidazol-4-yl]carbamate is sourced from PubChem (CID 142617381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).