[4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate

C32H31FN2O7S — CID 145489902

About [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate

[4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate (PubChem CID 145489902) has the molecular formula C32H31FN2O7S and a molecular weight of 606.67 g/mol. Its IUPAC name is [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
• PubChem CID: 145489902
• Molecular Formula: C32H31FN2O7S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.18
• IUPAC Name: [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C2[C@@H](CCC(OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCNS(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C32H31FN2O7S/c1-21(36)41-28-16-10-25(11-17-28)31-29(18-19-30(42-22(2)37)24-8-12-26(33)13-9-24)32(38)35(31)27-14-6-23(7-15-27)5-4-20-34-43(3,39)40/h6-17,29-31,34H,18-20H2,1-3H3/t29-,30?,31?/m1/s1
• InChIKey: UQKWCXHHKVGYNK-QCKVGYCISA-N
• XLogP: 4.44
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate (CID 145489902) is [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

The canonical SMILES for [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2[C@@H](CCC(OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCNS(C)(=O)=O)cc2)cc1.

What is the InChIKey of [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

The InChIKey is UQKWCXHHKVGYNK-QCKVGYCISA-N. The full InChI is InChI=1S/C32H31FN2O7S/c1-21(36)41-28-16-10-25(11-17-28)31-29(18-19-30(42-22(2)37)24-8-12-26(33)13-9-24)32(38)35(31)27-14-6-23(7-15-27)5-4-20-34-43(3,39)40/h6-17,29-31,34H,18-20H2,1-3H3/t29-,30?,31?/m1/s1.

What are the key properties of [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?

[4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate has a molecular weight of 606.67 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 145489902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).