4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid

C29H42N2O6 — CID 153028344

About 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid (PubChem CID 153028344) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid
• PubChem CID: 153028344
• Molecular Formula: C29H42N2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.30
• IUPAC Name: 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)CC(CCOC2CC(CCc3ccc4c(n3)CCCC4)C2)C(=O)O)C1
• InChI: InChI=1S/C29H42N2O6/c1-29(2,3)37-28(35)31-17-22(18-31)26(32)16-21(27(33)34)12-13-36-24-14-19(15-24)8-10-23-11-9-20-6-4-5-7-25(20)30-23/h9,11,19,21-22,24H,4-8,10,12-18H2,1-3H3,(H,33,34)
• InChIKey: VDHUXACERNMFGG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid?

The IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid (CID 153028344) is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid.

What is the SMILES notation for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid?

The canonical SMILES for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid is CC(C)(C)OC(=O)N1CC(C(=O)CC(CCOC2CC(CCc3ccc4c(n3)CCCC4)C2)C(=O)O)C1.

What is the InChIKey of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid?

The InChIKey is VDHUXACERNMFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-29(2,3)37-28(35)31-17-22(18-31)26(32)16-21(27(33)34)12-13-36-24-14-19(15-24)8-10-23-11-9-20-6-4-5-7-25(20)30-23/h9,11,19,21-22,24H,4-8,10,12-18H2,1-3H3,(H,33,34).

What are the key properties of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid?

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid has a molecular weight of 514.66 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid is sourced from PubChem (CID 153028344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).