2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid

C27H33N3O3S — CID 69315670

IUPAC2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCCNC(=O)C(c2ccccc2)C2CC2)nc2ccccc21
InChIInChI=1S/C27H33N3O3S/c1-27(2,3)23(25(32)33)30-21-13-8-7-12-20(21)29-26(30)34-17-9-16-28-24(31)22(19-14-15-19)18-10-5-4-6-11-18/h4-8,10-13,19,22-23H,9,14-17H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyDPYMCIBWAQAJLE-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.50
Rot. Bonds10

About 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid

2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69315670) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID69315670
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCCNC(=O)C(c2ccccc2)C2CC2)nc2ccccc21
InChIInChI=1S/C27H33N3O3S/c1-27(2,3)23(25(32)33)30-21-13-8-7-12-20(21)29-26(30)34-17-9-16-28-24(31)22(19-14-15-19)18-10-5-4-6-11-18/h4-8,10-13,19,22-23H,9,14-17H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyDPYMCIBWAQAJLE-UHFFFAOYSA-N
XLogP5.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.50
H-Bond Donors ≤ 52
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-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314945
3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
CID 69319677
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
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
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-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69470003
2-(4-chlorophenyl)-2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 110309383
2-[1-(dicyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 61482773
2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316559
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid (CID 69315670) is 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)n1c(SCCCNC(=O)C(c2ccccc2)C2CC2)nc2ccccc21.
What is the InChIKey of 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is DPYMCIBWAQAJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-27(2,3)23(25(32)33)30-21-13-8-7-12-20(21)29-26(30)34-17-9-16-28-24(31)22(19-14-15-19)18-10-5-4-6-11-18/h4-8,10-13,19,22-23H,9,14-17H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 479.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69315670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).