[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate

C53H57FN2O8S — CID 143377497

About [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate

[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate (PubChem CID 143377497) has the molecular formula C53H57FN2O8S and a molecular weight of 901.11 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
• PubChem CID: 143377497
• Molecular Formula: C53H57FN2O8S
• Molecular Weight: 901.11 g/mol
• Exact Mass: 900.38
• IUPAC Name: [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
• SMILES: CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(C#CC2C[C@@H](C)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C53H57FN2O8S/c1-37-33-47(64-50(36-61-34-41-11-6-4-7-12-41)52(37)62-35-42-13-8-5-9-14-42)29-20-40-16-21-44(22-17-40)51-48(30-31-49(63-38(2)57)43-23-25-45(54)26-24-43)53(58)56(51)46-27-18-39(19-28-46)15-10-32-55-65(3,59)60/h4-9,11-14,16-19,21-28,37,47-52,55H,10,15,30-36H2,1-3H3/t37-,47?,48?,49+,50-,51-,52+/m1/s1
• InChIKey: KJQXLLFELYTVRJ-GOOJOLCQSA-N
• XLogP: 9.04
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.11
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?

The IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate (CID 143377497) is [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate.

What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?

The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate is CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(C#CC2C[C@@H](C)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1)c1ccc(F)cc1.

What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?

The InChIKey is KJQXLLFELYTVRJ-GOOJOLCQSA-N. The full InChI is InChI=1S/C53H57FN2O8S/c1-37-33-47(64-50(36-61-34-41-11-6-4-7-12-41)52(37)62-35-42-13-8-5-9-14-42)29-20-40-16-21-44(22-17-40)51-48(30-31-49(63-38(2)57)43-23-25-45(54)26-24-43)53(58)56(51)46-27-18-39(19-28-46)15-10-32-55-65(3,59)60/h4-9,11-14,16-19,21-28,37,47-52,55H,10,15,30-36H2,1-3H3/t37-,47?,48?,49+,50-,51-,52+/m1/s1.

What are the key properties of [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?

[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate has a molecular weight of 901.11 g/mol, XLogP of 9.04, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate is sourced from PubChem (CID 143377497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).