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

C34H35N7O6 — CID 21468988

IUPAC4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc(C(=O)O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C34H35N7O6/c1-2-3-4-5-10-29(32(42)40-19-24(18-30(40)34(45)46)47-23-14-11-21(12-15-23)33(43)44)41-20-35-27-17-22(13-16-28(27)41)25-8-6-7-9-26(25)31-36-38-39-37-31/h6-9,11-17,20,24,29-30H,2-5,10,18-19H2,1H3,(H,43,44)(H,45,46)(H,36,37,38,39)
InChIKeyLZLWXNONXJUATI-UHFFFAOYSA-N
MW637.70 g/mol
LogP5.23
Rot. Bonds13

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

4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21468988) has the molecular formula C34H35N7O6 and a molecular weight of 637.70 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
PubChem CID21468988
Molecular FormulaC34H35N7O6
Molecular Weight637.70 g/mol
Exact Mass637.26
IUPAC Name4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc(C(=O)O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C34H35N7O6/c1-2-3-4-5-10-29(32(42)40-19-24(18-30(40)34(45)46)47-23-14-11-21(12-15-23)33(43)44)41-20-35-27-17-22(13-16-28(27)41)25-8-6-7-9-26(25)31-36-38-39-37-31/h6-9,11-17,20,24,29-30H,2-5,10,18-19H2,1H3,(H,43,44)(H,45,46)(H,36,37,38,39)
InChIKeyLZLWXNONXJUATI-UHFFFAOYSA-N
XLogP5.23
TPSA176.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 21468988) is 4-(4-carboxyphenoxy)-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-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccc(C(=O)O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of 4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LZLWXNONXJUATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O6/c1-2-3-4-5-10-29(32(42)40-19-24(18-30(40)34(45)46)47-23-14-11-21(12-15-23)33(43)44)41-20-35-27-17-22(13-16-28(27)41)25-8-6-7-9-26(25)31-36-38-39-37-31/h6-9,11-17,20,24,29-30H,2-5,10,18-19H2,1H3,(H,43,44)(H,45,46)(H,36,37,38,39).
What are the key properties of 4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 637.70 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21468988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).