4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

C34H37N7O6S — CID 19967205

IUPAC4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc(S(C)(=O)=O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C34H37N7O6S/c1-3-4-5-6-11-30(33(42)40-20-24(19-31(40)34(43)44)47-23-13-15-25(16-14-23)48(2,45)46)41-21-35-28-18-22(12-17-29(28)41)26-9-7-8-10-27(26)32-36-38-39-37-32/h7-10,12-18,21,24,30-31H,3-6,11,19-20H2,1-2H3,(H,43,44)(H,36,37,38,39)
InChIKeyMHKWEKSAVZHRLP-UHFFFAOYSA-N
MW671.78 g/mol
LogP4.93
Rot. Bonds13

About 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19967205) has the molecular formula C34H37N7O6S and a molecular weight of 671.78 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19967205
Molecular FormulaC34H37N7O6S
Molecular Weight671.78 g/mol
Exact Mass671.25
IUPAC Name4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc(S(C)(=O)=O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C34H37N7O6S/c1-3-4-5-6-11-30(33(42)40-20-24(19-31(40)34(43)44)47-23-13-15-25(16-14-23)48(2,45)46)41-21-35-28-18-22(12-17-29(28)41)26-9-7-8-10-27(26)32-36-38-39-37-32/h7-10,12-18,21,24,30-31H,3-6,11,19-20H2,1-2H3,(H,43,44)(H,36,37,38,39)
InChIKeyMHKWEKSAVZHRLP-UHFFFAOYSA-N
XLogP4.93
TPSA173.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.78
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 19967205) is 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccc(S(C)(=O)=O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MHKWEKSAVZHRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O6S/c1-3-4-5-6-11-30(33(42)40-20-24(19-31(40)34(43)44)47-23-13-15-25(16-14-23)48(2,45)46)41-21-35-28-18-22(12-17-29(28)41)26-9-7-8-10-27(26)32-36-38-39-37-32/h7-10,12-18,21,24,30-31H,3-6,11,19-20H2,1-2H3,(H,43,44)(H,36,37,38,39).
What are the key properties of 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 671.78 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19967205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).