1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid

C31H34N6O4 — CID 138744044

About 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid

1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 138744044) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 138744044
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCCCC(=O)N(Cc1ccc(-c2cc(Oc3cccnc3)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1
• InChI: InChI=1S/C31H34N6O4/c1-2-3-9-28(38)37(31(30(39)40)16-5-4-6-17-31)21-22-10-12-23(13-11-22)27-19-24(41-25-8-7-18-32-20-25)14-15-26(27)29-33-35-36-34-29/h7-8,10-15,18-20H,2-6,9,16-17,21H2,1H3,(H,39,40)(H,33,34,35,36)
• InChIKey: UBCCAYIOGRETOL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid (CID 138744044) is 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(Oc3cccnc3)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1.

What is the InChIKey of 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is UBCCAYIOGRETOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-2-3-9-28(38)37(31(30(39)40)16-5-4-6-17-31)21-22-10-12-23(13-11-22)27-19-24(41-25-8-7-18-32-20-25)14-15-26(27)29-33-35-36-34-29/h7-8,10-15,18-20H,2-6,9,16-17,21H2,1H3,(H,39,40)(H,33,34,35,36).

What are the key properties of 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?

1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 554.65 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138744044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).