5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid

C29H34F3N7O2 — CID 10326326

About 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (PubChem CID 10326326) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
• PubChem CID: 10326326
• Molecular Formula: C29H34F3N7O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.27
• IUPAC Name: 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
• SMILES: CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2
• InChI: InChI=1S/C29H34F3N7O2/c1-3-38(11-7-6-10-27(40)41)26-16-23-9-5-4-8-22(23)15-24(26)19-39(28-34-36-37(2)35-28)18-21-12-20(17-33)13-25(14-21)29(30,31)32/h12-16H,3-11,18-19H2,1-2H3,(H,40,41)
• InChIKey: OVTHDSROWMOFGZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

The IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (CID 10326326) is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid.

What is the SMILES notation for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

The canonical SMILES for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.

What is the InChIKey of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

The InChIKey is OVTHDSROWMOFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-3-38(11-7-6-10-27(40)41)26-16-23-9-5-4-8-22(23)15-24(26)19-39(28-34-36-37(2)35-28)18-21-12-20(17-33)13-25(14-21)29(30,31)32/h12-16H,3-11,18-19H2,1-2H3,(H,40,41).

What are the key properties of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid has a molecular weight of 569.63 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 10326326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).