2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid

C28H33N7O3 — CID 54124133

IUPAC2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid
SMILESCCCCCCC(C(=O)N1CCCC1CC(=O)O)c1nc2ccc(-c3ccccc3-c3nn[nH]n3)cc2[nH]1
InChIInChI=1S/C28H33N7O3/c1-2-3-4-5-12-22(28(38)35-15-8-9-19(35)17-25(36)37)26-29-23-14-13-18(16-24(23)30-26)20-10-6-7-11-21(20)27-31-33-34-32-27/h6-7,10-11,13-14,16,19,22H,2-5,8-9,12,15,17H2,1H3,(H,29,30)(H,36,37)(H,31,32,33,34)
InChIKeyNPTWXVMGYDFBHR-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.93
Rot. Bonds11

About 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid

2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 54124133) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid
PubChem CID54124133
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid
SMILESCCCCCCC(C(=O)N1CCCC1CC(=O)O)c1nc2ccc(-c3ccccc3-c3nn[nH]n3)cc2[nH]1
InChIInChI=1S/C28H33N7O3/c1-2-3-4-5-12-22(28(38)35-15-8-9-19(35)17-25(36)37)26-29-23-14-13-18(16-24(23)30-26)20-10-6-7-11-21(20)27-31-33-34-32-27/h6-7,10-11,13-14,16,19,22H,2-5,8-9,12,15,17H2,1H3,(H,29,30)(H,36,37)(H,31,32,33,34)
InChIKeyNPTWXVMGYDFBHR-UHFFFAOYSA-N
XLogP4.93
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid
CID 139633883
(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 54429961
(2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 22865574
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11285229
4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468828
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
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
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid
CID 54502227
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
6-[(2S,3aR)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazol-2-yl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 171344026
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid (CID 54124133) is 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid is CCCCCCC(C(=O)N1CCCC1CC(=O)O)c1nc2ccc(-c3ccccc3-c3nn[nH]n3)cc2[nH]1.
What is the InChIKey of 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is NPTWXVMGYDFBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-2-3-4-5-12-22(28(38)35-15-8-9-19(35)17-25(36)37)26-29-23-14-13-18(16-24(23)30-26)20-10-6-7-11-21(20)27-31-33-34-32-27/h6-7,10-11,13-14,16,19,22H,2-5,8-9,12,15,17H2,1H3,(H,29,30)(H,36,37)(H,31,32,33,34).
What are the key properties of 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 515.62 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[6-[2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]octanoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 54124133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).