(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid

C26H31N7O2 — CID 54429961

IUPAC(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCn1c(CN2CCC[C@H]2C(=O)O)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C26H31N7O2/c1-2-3-4-7-15-33-22-13-12-18(19-9-5-6-10-20(19)25-28-30-31-29-25)16-21(22)27-24(33)17-32-14-8-11-23(32)26(34)35/h5-6,9-10,12-13,16,23H,2-4,7-8,11,14-15,17H2,1H3,(H,34,35)(H,28,29,30,31)/t23-/m0/s1
InChIKeyWGTZWDOQGWQQIE-QHCPKHFHSA-N
MW473.58 g/mol
LogP4.51
Rot. Bonds10

About (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 54429961) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID54429961
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCn1c(CN2CCC[C@H]2C(=O)O)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C26H31N7O2/c1-2-3-4-7-15-33-22-13-12-18(19-9-5-6-10-20(19)25-28-30-31-29-25)16-21(22)27-24(33)17-32-14-8-11-23(32)26(34)35/h5-6,9-10,12-13,16,23H,2-4,7-8,11,14-15,17H2,1H3,(H,34,35)(H,28,29,30,31)/t23-/m0/s1
InChIKeyWGTZWDOQGWQQIE-QHCPKHFHSA-N
XLogP4.51
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 22865574
4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468982
2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid
CID 139633883
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
CID 67838065
2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid
CID 54124133
1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea
CID 15662000
4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468828
1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 67907600
2-butyl-N-(2-hydroxycyclohexyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 15661987
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 67910307
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 54429961) is (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid is CCCCCCn1c(CN2CCC[C@H]2C(=O)O)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WGTZWDOQGWQQIE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-2-3-4-7-15-33-22-13-12-18(19-9-5-6-10-20(19)25-28-30-31-29-25)16-21(22)27-24(33)17-32-14-8-11-23(32)26(34)35/h5-6,9-10,12-13,16,23H,2-4,7-8,11,14-15,17H2,1H3,(H,34,35)(H,28,29,30,31)/t23-/m0/s1.
What are the key properties of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54429961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).