tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate

C30H37F2N5O4S — CID 126738060

About tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate

tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate (PubChem CID 126738060) has the molecular formula C30H37F2N5O4S and a molecular weight of 601.72 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
• PubChem CID: 126738060
• Molecular Formula: C30H37F2N5O4S
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.25
• IUPAC Name: tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
• SMILES: CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1)C1CCCCC1
• InChI: InChI=1S/C30H37F2N5O4S/c1-30(2,3)41-29(40)33-18-15-20(16-18)37-22-11-10-17(27(39)36(4)19-8-6-5-7-9-19)14-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32/h10-14,18-20,25H,5-9,15-16H2,1-4H3,(H,33,40)(H,34,35,38)
• InChIKey: OELHTVGRUREJFU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate (CID 126738060) is tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?

The InChIKey is OELHTVGRUREJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4S/c1-30(2,3)41-29(40)33-18-15-20(16-18)37-22-11-10-17(27(39)36(4)19-8-6-5-7-9-19)14-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32/h10-14,18-20,25H,5-9,15-16H2,1-4H3,(H,33,40)(H,34,35,38).

What are the key properties of tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate?

tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate has a molecular weight of 601.72 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 126738060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).