2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid

C23H33N3O4S — CID 11676713

IUPAC2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCCCCOC(=O)N(CCCSc1nc2ccccc2n1CC(=O)O)C1CCCCC1
InChIInChI=1S/C23H33N3O4S/c1-2-3-15-30-23(29)25(18-10-5-4-6-11-18)14-9-16-31-22-24-19-12-7-8-13-20(19)26(22)17-21(27)28/h7-8,12-13,18H,2-6,9-11,14-17H2,1H3,(H,27,28)
InChIKeyGWAXPAHWJAYURN-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.17
Rot. Bonds11

About 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 11676713) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID11676713
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCCCCOC(=O)N(CCCSc1nc2ccccc2n1CC(=O)O)C1CCCCC1
InChIInChI=1S/C23H33N3O4S/c1-2-3-15-30-23(29)25(18-10-5-4-6-11-18)14-9-16-31-22-24-19-12-7-8-13-20(19)26(22)17-21(27)28/h7-8,12-13,18H,2-6,9-11,14-17H2,1H3,(H,27,28)
InChIKeyGWAXPAHWJAYURN-UHFFFAOYSA-N
XLogP5.17
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315273
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754
2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11583693
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclohexyl-N-ethylacetamide
CID 7173243
N-cyclohexyl-N-ethyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 112781129
2-[2-(2-amino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-cyclohexylacetamide
CID 3224652

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid (CID 11676713) is 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid is CCCCOC(=O)N(CCCSc1nc2ccccc2n1CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is GWAXPAHWJAYURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-2-3-15-30-23(29)25(18-10-5-4-6-11-18)14-9-16-31-22-24-19-12-7-8-13-20(19)26(22)17-21(27)28/h7-8,12-13,18H,2-6,9-11,14-17H2,1H3,(H,27,28).
What are the key properties of 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 447.60 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11676713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).