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

C37H43N7O5 — CID 19967207

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc(OC(C)(C)C)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C37H43N7O5/c1-5-6-7-8-13-32(35(45)43-22-27(21-33(43)36(46)47)48-25-15-17-26(18-16-25)49-37(2,3)4)44-23-38-30-20-24(14-19-31(30)44)28-11-9-10-12-29(28)34-39-41-42-40-34/h9-12,14-20,23,27,32-33H,5-8,13,21-22H2,1-4H3,(H,46,47)(H,39,40,41,42)
InChIKeyXNPSOPNVJLXMBG-UHFFFAOYSA-N
MW665.80 g/mol
LogP6.71
Rot. Bonds13

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

4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19967207) has the molecular formula C37H43N7O5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19967207
Molecular FormulaC37H43N7O5
Molecular Weight665.80 g/mol
Exact Mass665.33
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccc(OC(C)(C)C)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C37H43N7O5/c1-5-6-7-8-13-32(35(45)43-22-27(21-33(43)36(46)47)48-25-15-17-26(18-16-25)49-37(2,3)4)44-23-38-30-20-24(14-19-31(30)44)28-11-9-10-12-29(28)34-39-41-42-40-34/h9-12,14-20,23,27,32-33H,5-8,13,21-22H2,1-4H3,(H,46,47)(H,39,40,41,42)
InChIKeyXNPSOPNVJLXMBG-UHFFFAOYSA-N
XLogP6.71
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 56.71
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-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 19967207) is 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-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-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccc(OC(C)(C)C)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XNPSOPNVJLXMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O5/c1-5-6-7-8-13-32(35(45)43-22-27(21-33(43)36(46)47)48-25-15-17-26(18-16-25)49-37(2,3)4)44-23-38-30-20-24(14-19-31(30)44)28-11-9-10-12-29(28)34-39-41-42-40-34/h9-12,14-20,23,27,32-33H,5-8,13,21-22H2,1-4H3,(H,46,47)(H,39,40,41,42).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 665.80 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19967207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).