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

C35H35N7O5 — CID 21468828

IUPAC4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc3occc3c2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C35H35N7O5/c1-2-3-4-5-10-30(34(43)41-20-25(19-31(41)35(44)45)47-24-12-14-32-23(17-24)15-16-46-32)42-21-36-28-18-22(11-13-29(28)42)26-8-6-7-9-27(26)33-37-39-40-38-33/h6-9,11-18,21,25,30-31H,2-5,10,19-20H2,1H3,(H,44,45)(H,37,38,39,40)
InChIKeyQKDQQBBPIZHEQK-UHFFFAOYSA-N
MW633.71 g/mol
LogP6.27
Rot. Bonds12

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

4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21468828) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
PubChem CID21468828
Molecular FormulaC35H35N7O5
Molecular Weight633.71 g/mol
Exact Mass633.27
IUPAC Name4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc3occc3c2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C35H35N7O5/c1-2-3-4-5-10-30(34(43)41-20-25(19-31(41)35(44)45)47-24-12-14-32-23(17-24)15-16-46-32)42-21-36-28-18-22(11-13-29(28)42)26-8-6-7-9-27(26)33-37-39-40-38-33/h6-9,11-18,21,25,30-31H,2-5,10,19-20H2,1H3,(H,44,45)(H,37,38,39,40)
InChIKeyQKDQQBBPIZHEQK-UHFFFAOYSA-N
XLogP6.27
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 56.27
H-Bond Donors ≤ 52
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-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 21468828) is 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccc3occc3c2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QKDQQBBPIZHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5/c1-2-3-4-5-10-30(34(43)41-20-25(19-31(41)35(44)45)47-24-12-14-32-23(17-24)15-16-46-32)42-21-36-28-18-22(11-13-29(28)42)26-8-6-7-9-27(26)33-37-39-40-38-33/h6-9,11-18,21,25,30-31H,2-5,10,19-20H2,1H3,(H,44,45)(H,37,38,39,40).
What are the key properties of 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 633.71 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21468828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).