tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C28H38N4O6S — CID 90856072

IUPACtert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCc1cccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C28H38N4O6S/c1-21-8-7-9-24(18-21)39(35,36)31(6)16-17-37-20-25(33)30(5)19-22-10-12-23(13-11-22)26-29-14-15-32(26)27(34)38-28(2,3)4/h7-13,18H,14-17,19-20H2,1-6H3
InChIKeyCDHLDCNQVBHZGF-UHFFFAOYSA-N
MW558.70 g/mol
LogP3.29
Rot. Bonds10

About tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 90856072) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID90856072
Molecular FormulaC28H38N4O6S
Molecular Weight558.70 g/mol
Exact Mass558.25
IUPAC Nametert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCc1cccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C28H38N4O6S/c1-21-8-7-9-24(18-21)39(35,36)31(6)16-17-37-20-25(33)30(5)19-22-10-12-23(13-11-22)26-29-14-15-32(26)27(34)38-28(2,3)4/h7-13,18H,14-17,19-20H2,1-6H3
InChIKeyCDHLDCNQVBHZGF-UHFFFAOYSA-N
XLogP3.29
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 90856072) is tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is Cc1cccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is CDHLDCNQVBHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-21-8-7-9-24(18-21)39(35,36)31(6)16-17-37-20-25(33)30(5)19-22-10-12-23(13-11-22)26-29-14-15-32(26)27(34)38-28(2,3)4/h7-13,18H,14-17,19-20H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 558.70 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 90856072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).