4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid

C25H35N3O3S — CID 52913511

IUPAC4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CN(C)C(=O)C(S)CC2CCCC2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H35N3O3S/c1-3-4-9-23-26-15-21(28(23)16-19-10-12-20(13-11-19)25(30)31)17-27(2)24(29)22(32)14-18-7-5-6-8-18/h10-13,15,18,22,32H,3-9,14,16-17H2,1-2H3,(H,30,31)
InChIKeyNTNROAJJSIXACP-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.81
Rot. Bonds11

About 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 52913511) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID52913511
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CN(C)C(=O)C(S)CC2CCCC2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H35N3O3S/c1-3-4-9-23-26-15-21(28(23)16-19-10-12-20(13-11-19)25(30)31)17-27(2)24(29)22(32)14-18-7-5-6-8-18/h10-13,15,18,22,32H,3-9,14,16-17H2,1-2H3,(H,30,31)
InChIKeyNTNROAJJSIXACP-UHFFFAOYSA-N
XLogP4.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid (CID 52913511) is 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(CN(C)C(=O)C(S)CC2CCCC2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is NTNROAJJSIXACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-3-4-9-23-26-15-21(28(23)16-19-10-12-20(13-11-19)25(30)31)17-27(2)24(29)22(32)14-18-7-5-6-8-18/h10-13,15,18,22,32H,3-9,14,16-17H2,1-2H3,(H,30,31).
What are the key properties of 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 457.64 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[[(3-cyclopentyl-2-sulfanylpropanoyl)-methylamino]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 52913511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).