3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid

C27H28N4O5S — CID 68723845

IUPAC3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2c(C)cc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CN)cc1
InChIInChI=1S/C27H28N4O5S/c1-3-6-24-29-26-17(2)13-20(27(33)34)14-22(26)31(24)16-18-9-11-19(12-10-18)21-7-4-5-8-23(21)37(35,36)30-25(32)15-28/h4-5,7-14H,3,6,15-16,28H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyCDVFZORWFSVIDI-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.47
Rot. Bonds9

About 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid

3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid (PubChem CID 68723845) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
PubChem CID68723845
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2c(C)cc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CN)cc1
InChIInChI=1S/C27H28N4O5S/c1-3-6-24-29-26-17(2)13-20(27(33)34)14-22(26)31(24)16-18-9-11-19(12-10-18)21-7-4-5-8-23(21)37(35,36)30-25(32)15-28/h4-5,7-14H,3,6,15-16,28H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyCDVFZORWFSVIDI-UHFFFAOYSA-N
XLogP3.47
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide
CID 72582937
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 54070636
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
2-[4-[[6-[2-(3-methoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380416
2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87743364
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67732893
7-methyl-N-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127028930
7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide
CID 127034739

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid (CID 68723845) is 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid is CCCc1nc2c(C)cc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CN)cc1.
What is the InChIKey of 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid?
The InChIKey is CDVFZORWFSVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-3-6-24-29-26-17(2)13-20(27(33)34)14-22(26)31(24)16-18-9-11-19(12-10-18)21-7-4-5-8-23(21)37(35,36)30-25(32)15-28/h4-5,7-14H,3,6,15-16,28H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid?
3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 68723845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).