2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C31H44N4O5 — CID 146789861

About 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146789861) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146789861
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cc1cc(C)n(C2CCCCC2OC(=O)NC(CCOC2CC(CCc3ccc4c(n3)CCCC4)C2)C(=O)O)n1
• InChI: InChI=1S/C31H44N4O5/c1-20-17-21(2)35(34-20)28-9-5-6-10-29(28)40-31(38)33-27(30(36)37)15-16-39-25-18-22(19-25)11-13-24-14-12-23-7-3-4-8-26(23)32-24/h12,14,17,22,25,27-29H,3-11,13,15-16,18-19H2,1-2H3,(H,33,38)(H,36,37)
• InChIKey: RVPKJCLCJCCACQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146789861) is 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1cc(C)n(C2CCCCC2OC(=O)NC(CCOC2CC(CCc3ccc4c(n3)CCCC4)C2)C(=O)O)n1.

What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is RVPKJCLCJCCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-20-17-21(2)35(34-20)28-9-5-6-10-29(28)40-31(38)33-27(30(36)37)15-16-39-25-18-22(19-25)11-13-24-14-12-23-7-3-4-8-26(23)32-24/h12,14,17,22,25,27-29H,3-11,13,15-16,18-19H2,1-2H3,(H,33,38)(H,36,37).

What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 552.72 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146789861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).