2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one

C28H39N3O3S — CID 70118336

IUPAC2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one
SMILESCCCCCc1ccc(S(=O)(=O)CCc2cccc(CN3C(=O)C(C)(CC(C)C)N=C3N)c2)cc1
InChIInChI=1S/C28H39N3O3S/c1-5-6-7-9-22-12-14-25(15-13-22)35(33,34)17-16-23-10-8-11-24(18-23)20-31-26(32)28(4,19-21(2)3)30-27(31)29/h8,10-15,18,21H,5-7,9,16-17,19-20H2,1-4H3,(H2,29,30)
InChIKeyYBBDHOQUNPHXHI-UHFFFAOYSA-N
MW497.71 g/mol
LogP4.90
Rot. Bonds12

About 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one

2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one (PubChem CID 70118336) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one
PubChem CID70118336
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one
SMILESCCCCCc1ccc(S(=O)(=O)CCc2cccc(CN3C(=O)C(C)(CC(C)C)N=C3N)c2)cc1
InChIInChI=1S/C28H39N3O3S/c1-5-6-7-9-22-12-14-25(15-13-22)35(33,34)17-16-23-10-8-11-24(18-23)20-31-26(32)28(4,19-21(2)3)30-27(31)29/h8,10-15,18,21H,5-7,9,16-17,19-20H2,1-4H3,(H2,29,30)
InChIKeyYBBDHOQUNPHXHI-UHFFFAOYSA-N
XLogP4.90
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-(2-oxohexyl)phenyl]methyl]imidazol-4-one
CID 58425166
N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide
CID 118911465
2-amino-5-methyl-5-(2-methylpropyl)-3-[[4-(2-oxo-4-phenylbutyl)phenyl]methyl]imidazol-4-one
CID 58425126
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[(E)-2-phenylprop-1-enyl]urea
CID 163620731
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
2-amino-3-[(3-chlorophenyl)methyl]-5-methyl-5-(3-oxo-6-phenylhexyl)imidazol-4-one
CID 58425289
2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one
CID 58425116
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
1,3-di(tetradecyl)benzene
CID 91053224
4-nonylbenzenesulfonate
CID 15764481
potassium 4-pentylbenzenesulfonate
CID 23687480
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one (CID 70118336) is 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one is CCCCCc1ccc(S(=O)(=O)CCc2cccc(CN3C(=O)C(C)(CC(C)C)N=C3N)c2)cc1.
What is the InChIKey of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one?
The InChIKey is YBBDHOQUNPHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-5-6-7-9-22-12-14-25(15-13-22)35(33,34)17-16-23-10-8-11-24(18-23)20-31-26(32)28(4,19-21(2)3)30-27(31)29/h8,10-15,18,21H,5-7,9,16-17,19-20H2,1-4H3,(H2,29,30).
What are the key properties of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one?
2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one has a molecular weight of 497.71 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 70118336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).