[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate

C33H37N7O3 — CID 67729464

IUPAC[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate
SMILESCCCCCCCCN1C[C@H](Oc2ccccc2)C[C@H]1C(=O)On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21
InChIInChI=1S/C33H37N7O3/c1-2-3-4-5-6-14-21-39-23-25(42-24-15-8-7-9-16-24)22-30(39)33(41)43-40-29-20-13-12-19-28(29)34-32(40)27-18-11-10-17-26(27)31-35-37-38-36-31/h7-13,15-20,25,30H,2-6,14,21-23H2,1H3,(H,35,36,37,38)/t25-,30+/m1/s1
InChIKeyRZIGHWKLWZIFLN-RNAHPLFWSA-N
MW579.71 g/mol
LogP5.72
Rot. Bonds13

About [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate

[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate (PubChem CID 67729464) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate
PubChem CID67729464
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate
SMILESCCCCCCCCN1C[C@H](Oc2ccccc2)C[C@H]1C(=O)On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21
InChIInChI=1S/C33H37N7O3/c1-2-3-4-5-6-14-21-39-23-25(42-24-15-8-7-9-16-24)22-30(39)33(41)43-40-29-20-13-12-19-28(29)34-32(40)27-18-11-10-17-26(27)31-35-37-38-36-31/h7-13,15-20,25,30H,2-6,14,21-23H2,1H3,(H,35,36,37,38)/t25-,30+/m1/s1
InChIKeyRZIGHWKLWZIFLN-RNAHPLFWSA-N
XLogP5.72
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate
CID 67729549
1-[1-[(2S,4S)-4-methoxypyrrolidin-2-yl]nonoxy]-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole
CID 67729479
octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate
CID 67729516
4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468982
methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate
CID 86757129
4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468828
(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 54429961
2-(benzimidazol-1-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]hexanoic acid
CID 67729503
2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid
CID 139633883
8-[2-[[2-(2H-tetrazol-5-yl)benzoyl]amino]benzimidazol-1-yl]octanoic acid
CID 67729456
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
(2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 22865574

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate (CID 67729464) is [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate is CCCCCCCCN1C[C@H](Oc2ccccc2)C[C@H]1C(=O)On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21.
What is the InChIKey of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate?
The InChIKey is RZIGHWKLWZIFLN-RNAHPLFWSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-2-3-4-5-6-14-21-39-23-25(42-24-15-8-7-9-16-24)22-30(39)33(41)43-40-29-20-13-12-19-28(29)34-32(40)27-18-11-10-17-26(27)31-35-37-38-36-31/h7-13,15-20,25,30H,2-6,14,21-23H2,1H3,(H,35,36,37,38)/t25-,30+/m1/s1.
What are the key properties of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate?
[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate has a molecular weight of 579.71 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67729464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).