[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate

C33H36FNO7S — CID 59185606

About [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate

[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate (PubChem CID 59185606) has the molecular formula C33H36FNO7S and a molecular weight of 609.72 g/mol. Its IUPAC name is [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
• PubChem CID: 59185606
• Molecular Formula: C33H36FNO7S
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.22
• IUPAC Name: [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(CCCCS(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C33H36FNO7S/c1-22(36)41-29-17-11-26(12-18-29)32-30(19-20-31(42-23(2)37)25-9-13-27(34)14-10-25)33(38)35(32)28-15-7-24(8-16-28)6-4-5-21-43(3,39)40/h7-18,30-32H,4-6,19-21H2,1-3H3/t30?,31-,32+/m0/s1
• InChIKey: XQLJOVRWXBVFEA-XXWVNBFBSA-N
• XLogP: 5.91
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate (CID 59185606) is [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

The canonical SMILES for [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(CCCCS(C)(=O)=O)cc2)cc1.

What is the InChIKey of [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

The InChIKey is XQLJOVRWXBVFEA-XXWVNBFBSA-N. The full InChI is InChI=1S/C33H36FNO7S/c1-22(36)41-29-17-11-26(12-18-29)32-30(19-20-31(42-23(2)37)25-9-13-27(34)14-10-25)33(38)35(32)28-15-7-24(8-16-28)6-4-5-21-43(3,39)40/h7-18,30-32H,4-6,19-21H2,1-3H3/t30?,31-,32+/m0/s1.

What are the key properties of [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate has a molecular weight of 609.72 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 59185606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).