tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C28H35N5O6S — CID 90977451

About tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 90977451) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 90977451
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• SMILES: CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)COCCNCS(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C28H35N5O6S/c1-28(2,3)39-27(35)33-15-13-31-26(33)22-11-9-21(10-12-22)18-32(4)25(34)19-38-16-14-30-20-40(36,37)24-8-6-5-7-23(24)17-29/h5-12,30H,13-16,18-20H2,1-4H3
• InChIKey: WPEYPOLGZAJKCR-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 141.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 90977451) is tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)COCCNCS(=O)(=O)c1ccccc1C#N.

What is the InChIKey of tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is WPEYPOLGZAJKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-28(2,3)39-27(35)33-15-13-31-26(33)22-11-9-21(10-12-22)18-32(4)25(34)19-38-16-14-30-20-40(36,37)24-8-6-5-7-23(24)17-29/h5-12,30H,13-16,18-20H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 90977451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).