[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

C41H50FNO9S — CID 59185574

IUPAC[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCCS(C)(=O)=O)cc2)[C@@H]1c1ccc(CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C41H50FNO9S/c1-28(44)51-37(32-15-17-34(42)18-16-32)22-21-36-38(43(39(36)46)35-19-11-30(12-20-35)8-6-7-25-53(5,47)48)33-13-9-31(10-14-33)23-24-41(52-29(2)45)26-49-40(3,4)50-27-41/h9-20,36-38H,6-8,21-27H2,1-5H3/t36?,37-,38+/m0/s1
InChIKeyBWZNKNZMBJRZGD-GGJINPDOSA-N
MW751.91 g/mol
LogP7.00
Rot. Bonds16

About [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 59185574) has the molecular formula C41H50FNO9S and a molecular weight of 751.91 g/mol. Its IUPAC name is [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
PubChem CID59185574
Molecular FormulaC41H50FNO9S
Molecular Weight751.91 g/mol
Exact Mass751.32
IUPAC Name[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCCS(C)(=O)=O)cc2)[C@@H]1c1ccc(CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C41H50FNO9S/c1-28(44)51-37(32-15-17-34(42)18-16-32)22-21-36-38(43(39(36)46)35-19-11-30(12-20-35)8-6-7-25-53(5,47)48)33-13-9-31(10-14-33)23-24-41(52-29(2)45)26-49-40(3,4)50-27-41/h9-20,36-38H,6-8,21-27H2,1-5H3/t36?,37-,38+/m0/s1
InChIKeyBWZNKNZMBJRZGD-GGJINPDOSA-N
XLogP7.00
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 59185574) is [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCCS(C)(=O)=O)cc2)[C@@H]1c1ccc(CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The InChIKey is BWZNKNZMBJRZGD-GGJINPDOSA-N. The full InChI is InChI=1S/C41H50FNO9S/c1-28(44)51-37(32-15-17-34(42)18-16-32)22-21-36-38(43(39(36)46)35-19-11-30(12-20-35)8-6-7-25-53(5,47)48)33-13-9-31(10-14-33)23-24-41(52-29(2)45)26-49-40(3,4)50-27-41/h9-20,36-38H,6-8,21-27H2,1-5H3/t36?,37-,38+/m0/s1.
What are the key properties of [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 751.91 g/mol, XLogP of 7.00, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 59185574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).