3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid

C31H35N3O3S — CID 69470003

IUPAC3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
SMILESCCC(=O)N(CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H35N3O3S/c1-5-27(35)33(24-16-11-15-23(21-24)22-13-7-6-8-14-22)19-12-20-38-30-32-25-17-9-10-18-26(25)34(30)28(29(36)37)31(2,3)4/h6-11,13-18,21,28H,5,12,19-20H2,1-4H3,(H,36,37)
InChIKeyGLFDHNKCHWNJMX-UHFFFAOYSA-N
MW529.71 g/mol
LogP7.30
Rot. Bonds10

About 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid

3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid (PubChem CID 69470003) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
PubChem CID69470003
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
SMILESCCC(=O)N(CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H35N3O3S/c1-5-27(35)33(24-16-11-15-23(21-24)22-13-7-6-8-14-22)19-12-20-38-30-32-25-17-9-10-18-26(25)34(30)28(29(36)37)31(2,3)4/h6-11,13-18,21,28H,5,12,19-20H2,1-4H3,(H,36,37)
InChIKeyGLFDHNKCHWNJMX-UHFFFAOYSA-N
XLogP7.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69319601
2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69318680
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-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314076
2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69315670
3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314945
2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69314457
2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316559
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid (CID 69470003) is 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid is CCC(=O)N(CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?
The InChIKey is GLFDHNKCHWNJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-5-27(35)33(24-16-11-15-23(21-24)22-13-7-6-8-14-22)19-12-20-38-30-32-25-17-9-10-18-26(25)34(30)28(29(36)37)31(2,3)4/h6-11,13-18,21,28H,5,12,19-20H2,1-4H3,(H,36,37).
What are the key properties of 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid?
3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 529.71 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 69470003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).