5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile

C32H42N4O — CID 143135036

IUPAC5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1ccc(C(=O)C[C@@H](Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)CC(C)N)cc1C#N
InChIInChI=1S/C32H42N4O/c1-21(2)14-26-12-13-27(18-28(26)19-33)30(37)17-24(15-22(3)34)16-23-8-10-25(11-9-23)29-20-36(7)31(35-29)32(4,5)6/h8-13,18,20-22,24H,14-17,34H2,1-7H3/t22?,24-/m1/s1
InChIKeyBJENQXOECOJEOX-SYIFMXBLSA-N
MW498.72 g/mol
LogP6.62
Rot. Bonds10

About 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile

5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile (PubChem CID 143135036) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile
PubChem CID143135036
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC Name5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1ccc(C(=O)C[C@@H](Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)CC(C)N)cc1C#N
InChIInChI=1S/C32H42N4O/c1-21(2)14-26-12-13-27(18-28(26)19-33)30(37)17-24(15-22(3)34)16-23-8-10-25(11-9-23)29-20-36(7)31(35-29)32(4,5)6/h8-13,18,20-22,24H,14-17,34H2,1-7H3/t22?,24-/m1/s1
InChIKeyBJENQXOECOJEOX-SYIFMXBLSA-N
XLogP6.62
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile?
The IUPAC name of 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile (CID 143135036) is 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile?
The canonical SMILES for 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile is CC(C)Cc1ccc(C(=O)C[C@@H](Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)CC(C)N)cc1C#N.
What is the InChIKey of 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile?
The InChIKey is BJENQXOECOJEOX-SYIFMXBLSA-N. The full InChI is InChI=1S/C32H42N4O/c1-21(2)14-26-12-13-27(18-28(26)19-33)30(37)17-24(15-22(3)34)16-23-8-10-25(11-9-23)29-20-36(7)31(35-29)32(4,5)6/h8-13,18,20-22,24H,14-17,34H2,1-7H3/t22?,24-/m1/s1.
What are the key properties of 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile?
5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile has a molecular weight of 498.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-amino-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]hexanoyl]-2-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 143135036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).