1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid

C28H35N5O3 — CID 54193068

About 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid

1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid (PubChem CID 54193068) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
• PubChem CID: 54193068
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
• SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CCCC1(C(=O)O)CCCC1
• InChI: InChI=1S/C28H35N5O3/c1-2-3-19-33(25(34)11-8-18-28(27(35)36)16-6-7-17-28)20-21-12-14-22(15-13-21)23-9-4-5-10-24(23)26-29-31-32-30-26/h4-5,9-10,12-15H,2-3,6-8,11,16-20H2,1H3,(H,35,36)(H,29,30,31,32)
• InChIKey: PJVWXHDFTZPOAI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid (CID 54193068) is 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CCCC1(C(=O)O)CCCC1.

What is the InChIKey of 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid?

The InChIKey is PJVWXHDFTZPOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-2-3-19-33(25(34)11-8-18-28(27(35)36)16-6-7-17-28)20-21-12-14-22(15-13-21)23-9-4-5-10-24(23)26-29-31-32-30-26/h4-5,9-10,12-15H,2-3,6-8,11,16-20H2,1H3,(H,35,36)(H,29,30,31,32).

What are the key properties of 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid?

1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid has a molecular weight of 489.62 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54193068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).