tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

C24H27ClN4O3S — CID 68898122

About tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 68898122) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 68898122
• Molecular Formula: C24H27ClN4O3S
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.15
• IUPAC Name: tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1CC[C@H](C(=O)Nc2nc(-c3ccc(Cl)s3)[nH]c2-c2ccccc2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H27ClN4O3S/c1-14-10-11-16(29(14)23(31)32-24(2,3)4)22(30)28-21-19(15-8-6-5-7-9-15)26-20(27-21)17-12-13-18(25)33-17/h5-9,12-14,16H,10-11H2,1-4H3,(H,26,27)(H,28,30)/t14-,16+/m0/s1
• InChIKey: FNHOUSKPEGISGY-GOEBONIOSA-N
• XLogP: 6.19
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 68898122) is tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@H](C(=O)Nc2nc(-c3ccc(Cl)s3)[nH]c2-c2ccccc2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is FNHOUSKPEGISGY-GOEBONIOSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-14-10-11-16(29(14)23(31)32-24(2,3)4)22(30)28-21-19(15-8-6-5-7-9-15)26-20(27-21)17-12-13-18(25)33-17/h5-9,12-14,16H,10-11H2,1-4H3,(H,26,27)(H,28,30)/t14-,16+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?

tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 487.03 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68898122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).