5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate

C64H60F3N3O10 — CID 59780450

About 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate

5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate (PubChem CID 59780450) has the molecular formula C64H60F3N3O10 and a molecular weight of 1088.19 g/mol. Its IUPAC name is 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate.

Molecular Properties

• Compound Name: 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate
• PubChem CID: 59780450
• Molecular Formula: C64H60F3N3O10
• Molecular Weight: 1088.19 g/mol
• Exact Mass: 1087.42
• IUPAC Name: 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate
• SMILES: CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)C1c1ccc(OC(=O)CCCC(=O)OC2CC(=O)OC(CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)C2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C64H60F3N3O10/c1-39(2)60-59(63(75)68-48-13-8-5-9-14-48)58(42-11-6-4-7-12-42)62(44-19-25-46(66)26-20-44)69(60)36-35-51-37-52(38-57(74)79-51)80-56(73)16-10-15-55(72)78-50-31-21-43(22-32-50)61-53(64(76)70(61)49-29-27-47(67)28-30-49)33-34-54(77-40(3)71)41-17-23-45(65)24-18-41/h4-9,11-14,17-32,39,51-54,61H,10,15-16,33-38H2,1-3H3,(H,68,75)/t51?,52?,53-,54+,61?/m1/s1
• InChIKey: XENCLHIOWSEMRH-DFTFZVJBSA-N
• XLogP: 13.19
• TPSA: 159.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.19
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate?

The IUPAC name of 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate (CID 59780450) is 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate.

What is the SMILES notation for 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate?

The canonical SMILES for 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate is CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)C1c1ccc(OC(=O)CCCC(=O)OC2CC(=O)OC(CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)C2)cc1)c1ccc(F)cc1.

What is the InChIKey of 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate?

The InChIKey is XENCLHIOWSEMRH-DFTFZVJBSA-N. The full InChI is InChI=1S/C64H60F3N3O10/c1-39(2)60-59(63(75)68-48-13-8-5-9-14-48)58(42-11-6-4-7-12-42)62(44-19-25-46(66)26-20-44)69(60)36-35-51-37-52(38-57(74)79-51)80-56(73)16-10-15-55(72)78-50-31-21-43(22-32-50)61-53(64(76)70(61)49-29-27-47(67)28-30-49)33-34-54(77-40(3)71)41-17-23-45(65)24-18-41/h4-9,11-14,17-32,39,51-54,61H,10,15-16,33-38H2,1-3H3,(H,68,75)/t51?,52?,53-,54+,61?/m1/s1.

What are the key properties of 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate?

5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate has a molecular weight of 1088.19 g/mol, XLogP of 13.19, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[4-[(3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] 1-O-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] pentanedioate is sourced from PubChem (CID 59780450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).