2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid

C35H39N3O5S — CID 69315273

IUPAC2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCCOC(=O)c1ccccc1N(CCCSc1nc2ccccc2n1CC(=O)O)C(=O)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C35H39N3O5S/c1-2-43-34(42)27-18-9-11-20-29(27)37(33(41)32(25-14-5-3-6-15-25)26-16-7-4-8-17-26)22-13-23-44-35-36-28-19-10-12-21-30(28)38(35)24-31(39)40/h3,5-6,9-12,14-15,18-21,26,32H,2,4,7-8,13,16-17,22-24H2,1H3,(H,39,40)
InChIKeyNNTKPAKOUJJHMU-UHFFFAOYSA-N
MW613.78 g/mol
LogP7.18
Rot. Bonds13

About 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69315273) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69315273
Molecular FormulaC35H39N3O5S
Molecular Weight613.78 g/mol
Exact Mass613.26
IUPAC Name2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCCOC(=O)c1ccccc1N(CCCSc1nc2ccccc2n1CC(=O)O)C(=O)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C35H39N3O5S/c1-2-43-34(42)27-18-9-11-20-29(27)37(33(41)32(25-14-5-3-6-15-25)26-16-7-4-8-17-26)22-13-23-44-35-36-28-19-10-12-21-30(28)38(35)24-31(39)40/h3,5-6,9-12,14-15,18-21,26,32H,2,4,7-8,13,16-17,22-24H2,1H3,(H,39,40)
InChIKeyNNTKPAKOUJJHMU-UHFFFAOYSA-N
XLogP7.18
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11676713
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11583693
2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid
CID 11710112
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
CID 654945
2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid
CID 69466089
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 51565761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69315273) is 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid is CCOC(=O)c1ccccc1N(CCCSc1nc2ccccc2n1CC(=O)O)C(=O)C(c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is NNTKPAKOUJJHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-2-43-34(42)27-18-9-11-20-29(27)37(33(41)32(25-14-5-3-6-15-25)26-16-7-4-8-17-26)22-13-23-44-35-36-28-19-10-12-21-30(28)38(35)24-31(39)40/h3,5-6,9-12,14-15,18-21,26,32H,2,4,7-8,13,16-17,22-24H2,1H3,(H,39,40).
What are the key properties of 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 613.78 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69315273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).