2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C36H50N4O7 — CID 146462353

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462353) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462353
• Molecular Formula: C36H50N4O7
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.37
• IUPAC Name: 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: CC(C)c1ccc(C2(OC(=O)NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C36H50N4O7/c1-23(2)25-9-12-27(13-10-25)36(21-40(22-36)34(44)47-35(3,4)5)46-33(43)39-30(32(41)42)16-18-45-29-19-24(20-29)8-14-28-15-11-26-7-6-17-37-31(26)38-28/h9-13,15,23-24,29-30H,6-8,14,16-22H2,1-5H3,(H,37,38)(H,39,43)(H,41,42)
• InChIKey: HAKVJGUHNGDDRJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462353) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC(C)c1ccc(C2(OC(=O)NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is HAKVJGUHNGDDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-23(2)25-9-12-27(13-10-25)36(21-40(22-36)34(44)47-35(3,4)5)46-33(43)39-30(32(41)42)16-18-45-29-19-24(20-29)8-14-28-15-11-26-7-6-17-37-31(26)38-28/h9-13,15,23-24,29-30H,6-8,14,16-22H2,1-5H3,(H,37,38)(H,39,43)(H,41,42).

What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 650.82 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).