2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride

C23H31Cl2N7O2 — CID 68952689

About 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride

2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride (PubChem CID 68952689) has the molecular formula C23H31Cl2N7O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride
• PubChem CID: 68952689
• Molecular Formula: C23H31Cl2N7O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride
• SMILES: Cl.N[C@H](CC1CCCCC1)C(=O)N1CC2CC1(C(=O)NCc1cc(Cl)ccc1-n1cnnn1)C2
• InChI: InChI=1S/C23H30ClN7O2.ClH/c24-18-6-7-20(31-14-27-28-29-31)17(9-18)12-26-22(33)23-10-16(11-23)13-30(23)21(32)19(25)8-15-4-2-1-3-5-15;/h6-7,9,14-16,19H,1-5,8,10-13,25H2,(H,26,33);1H/t16?,19-,23?;/m1./s1
• InChIKey: HDEMMKFFIDQGQP-HQGAREFSSA-N
• XLogP: 2.64
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride?

The IUPAC name of 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride (CID 68952689) is 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride?

The canonical SMILES for 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride is Cl.N[C@H](CC1CCCCC1)C(=O)N1CC2CC1(C(=O)NCc1cc(Cl)ccc1-n1cnnn1)C2.

What is the InChIKey of 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride?

The InChIKey is HDEMMKFFIDQGQP-HQGAREFSSA-N. The full InChI is InChI=1S/C23H30ClN7O2.ClH/c24-18-6-7-20(31-14-27-28-29-31)17(9-18)12-26-22(33)23-10-16(11-23)13-30(23)21(32)19(25)8-15-4-2-1-3-5-15;/h6-7,9,14-16,19H,1-5,8,10-13,25H2,(H,26,33);1H/t16?,19-,23?;/m1./s1.

What are the key properties of 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride?

2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride has a molecular weight of 508.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 68952689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).