2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H37N3O3S — CID 25165465

IUPAC2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(CNC(=O)C(CS)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H37N3O3S/c1-4-8-25(20-39)31(36)33-18-23-16-21(3)30-28(17-23)35(29(34-30)9-5-2)19-22-12-14-24(15-13-22)26-10-6-7-11-27(26)32(37)38/h6-7,10-17,25,39H,4-5,8-9,18-20H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyZICAZBNOYJHNLY-UHFFFAOYSA-N
MW543.73 g/mol
LogP6.67
Rot. Bonds12

About 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 25165465) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID25165465
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC Name2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(CNC(=O)C(CS)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H37N3O3S/c1-4-8-25(20-39)31(36)33-18-23-16-21(3)30-28(17-23)35(29(34-30)9-5-2)19-22-12-14-24(15-13-22)26-10-6-7-11-27(26)32(37)38/h6-7,10-17,25,39H,4-5,8-9,18-20H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyZICAZBNOYJHNLY-UHFFFAOYSA-N
XLogP6.67
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide
CID 141219080
4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87743359
2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87550144
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87549971
2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54204060
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 87550344
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964534
2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 25165465) is 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(CNC(=O)C(CS)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZICAZBNOYJHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-4-8-25(20-39)31(36)33-18-23-16-21(3)30-28(17-23)35(29(34-30)9-5-2)19-22-12-14-24(15-13-22)26-10-6-7-11-27(26)32(37)38/h6-7,10-17,25,39H,4-5,8-9,18-20H2,1-3H3,(H,33,36)(H,37,38).
What are the key properties of 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 543.73 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 25165465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).