3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid

C22H26N4O3S — CID 69314945

IUPAC3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCNC(=O)Nc2ccccc2)nc2ccccc21
InChIInChI=1S/C22H26N4O3S/c1-22(2,3)18(19(27)28)26-17-12-8-7-11-16(17)25-21(26)30-14-13-23-20(29)24-15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,27,28)(H2,23,24,29)
InChIKeyFIDJFUSMAQVODC-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.62
Rot. Bonds7

About 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid

3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid (PubChem CID 69314945) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
PubChem CID69314945
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCNC(=O)Nc2ccccc2)nc2ccccc21
InChIInChI=1S/C22H26N4O3S/c1-22(2,3)18(19(27)28)26-17-12-8-7-11-16(17)25-21(26)30-14-13-23-20(29)24-15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,27,28)(H2,23,24,29)
InChIKeyFIDJFUSMAQVODC-UHFFFAOYSA-N
XLogP4.62
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69315670
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
CID 69319677
3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69319601
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69318680
3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314076
3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69470003
2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316559
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(3,3-dimethylbutyl)acetamide
CID 87019175
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(phenylcarbamoylamino)acetamide
CID 24583701

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid (CID 69314945) is 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid is CC(C)(C)C(C(=O)O)n1c(SCCNC(=O)Nc2ccccc2)nc2ccccc21.
What is the InChIKey of 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid?
The InChIKey is FIDJFUSMAQVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-22(2,3)18(19(27)28)26-17-12-8-7-11-16(17)25-21(26)30-14-13-23-20(29)24-15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,27,28)(H2,23,24,29).
What are the key properties of 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid?
3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 69314945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).