2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid

C26H32N4O3S — CID 44625406

IUPAC2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCc1nc(C(=O)NC(CS)CC(C)C)[nH]c1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H32N4O3S/c1-4-7-22-23(30-24(29-22)25(31)28-18(15-34)12-16(2)3)13-17-10-11-21(27-14-17)19-8-5-6-9-20(19)26(32)33/h5-6,8-11,14,16,18,34H,4,7,12-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyMVMOUOGIHHXJRF-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.79
Rot. Bonds11

About 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 44625406) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID44625406
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCc1nc(C(=O)NC(CS)CC(C)C)[nH]c1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H32N4O3S/c1-4-7-22-23(30-24(29-22)25(31)28-18(15-34)12-16(2)3)13-17-10-11-21(27-14-17)19-8-5-6-9-20(19)26(32)33/h5-6,8-11,14,16,18,34H,4,7,12-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyMVMOUOGIHHXJRF-UHFFFAOYSA-N
XLogP4.79
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid
CID 68572012
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
CID 67390859
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
2-[5-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976293
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537
2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 71465472
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid
CID 150414908
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701227

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid (CID 44625406) is 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid is CCCc1nc(C(=O)NC(CS)CC(C)C)[nH]c1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is MVMOUOGIHHXJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-4-7-22-23(30-24(29-22)25(31)28-18(15-34)12-16(2)3)13-17-10-11-21(27-14-17)19-8-5-6-9-20(19)26(32)33/h5-6,8-11,14,16,18,34H,4,7,12-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 480.63 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 44625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).