3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C27H32N6O3 — CID 19740516

IUPAC3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCC(C)n1c(C(=O)O)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C27H32N6O3/c1-5-18(4)33-24(26(34)35)23(15-10-17(2)3)32(27(33)36)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)25-28-30-31-29-25/h6-9,11-14,17-18H,5,10,15-16H2,1-4H3,(H,34,35)(H,28,29,30,31)
InChIKeyRUVHOFYEFHQJSV-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.80
Rot. Bonds10

About 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 19740516) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID19740516
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCC(C)n1c(C(=O)O)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C27H32N6O3/c1-5-18(4)33-24(26(34)35)23(15-10-17(2)3)32(27(33)36)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)25-28-30-31-29-25/h6-9,11-14,17-18H,5,10,15-16H2,1-4H3,(H,34,35)(H,28,29,30,31)
InChIKeyRUVHOFYEFHQJSV-UHFFFAOYSA-N
XLogP4.80
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzoyl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19740191
5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740347
5-(fluoromethyl)-4-(3-methylbutyl)-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741266
5-chloro-4-(3-methylbutyl)-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741199
1-ethyl-5-(fluoromethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740066
5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740813
5-(fluoromethyl)-1,4-bis(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741437
4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740960
5-fluoro-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740942
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19740173
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741319
5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740795

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 19740516) is 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCC(C)n1c(C(=O)O)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is RUVHOFYEFHQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-5-18(4)33-24(26(34)35)23(15-10-17(2)3)32(27(33)36)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)25-28-30-31-29-25/h6-9,11-14,17-18H,5,10,15-16H2,1-4H3,(H,34,35)(H,28,29,30,31).
What are the key properties of 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 19740516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).