2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

C26H30N4O5S — CID 146256841

IUPAC2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3CC2CCCN2C(=O)O)cc1
InChIInChI=1S/C26H30N4O5S/c1-2-36(34,35)21-10-5-17(6-11-21)15-27-25(31)19-9-12-23-22(14-19)28-24(18-7-8-18)30(23)16-20-4-3-13-29(20)26(32)33/h5-6,9-12,14,18,20H,2-4,7-8,13,15-16H2,1H3,(H,27,31)(H,32,33)
InChIKeyXFOHTRXSRSYLER-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.78
Rot. Bonds8

About 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 146256841) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID146256841
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3CC2CCCN2C(=O)O)cc1
InChIInChI=1S/C26H30N4O5S/c1-2-36(34,35)21-10-5-17(6-11-21)15-27-25(31)19-9-12-23-22(14-19)28-24(18-7-8-18)30(23)16-20-4-3-13-29(20)26(32)33/h5-6,9-12,14,18,20H,2-4,7-8,13,15-16H2,1H3,(H,27,31)(H,32,33)
InChIKeyXFOHTRXSRSYLER-UHFFFAOYSA-N
XLogP3.78
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzimidazole-5-carboxamide
CID 146256848
tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate
CID 166942538
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
2-cyclopropyl-1-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 43566686
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-5-carboxamide
CID 130432920
4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020961
1-ethyl-3-methyl-N-[(4-methylphenyl)methyl]-2-oxoquinoxaline-6-carboxamide
CID 9455424
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate
CID 146256860
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxycarbazole-3-carboxamide
CID 137399851

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (CID 146256841) is 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CC2)n3CC2CCCN2C(=O)O)cc1.
What is the InChIKey of 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XFOHTRXSRSYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-2-36(34,35)21-10-5-17(6-11-21)15-27-25(31)19-9-12-23-22(14-19)28-24(18-7-8-18)30(23)16-20-4-3-13-29(20)26(32)33/h5-6,9-12,14,18,20H,2-4,7-8,13,15-16H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 510.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146256841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).