5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid

C34H37FN2O8 — CID 89074783

About 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid

5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid (PubChem CID 89074783) has the molecular formula C34H37FN2O8 and a molecular weight of 620.67 g/mol. Its IUPAC name is 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid
• PubChem CID: 89074783
• Molecular Formula: C34H37FN2O8
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.25
• IUPAC Name: 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid
• SMILES: O=NC(=O)C(CCCc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CCC(O)CO)cc2)cc1)C(=O)O
• InChI: InChI=1S/C34H37FN2O8/c35-25-13-11-23(12-14-25)30(40)19-18-28-31(37(33(28)42)26-15-6-22(7-16-26)8-17-27(39)20-38)24-9-4-21(5-10-24)2-1-3-29(34(43)44)32(41)36-45/h4-7,9-16,27-31,38-40H,1-3,8,17-20H2,(H,43,44)/t27?,28-,29?,30+,31-/m1/s1
• InChIKey: UXKGCGFFDNWYJH-HLVMEEPNSA-N
• XLogP: 4.65
• TPSA: 164.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid?

The IUPAC name of 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid (CID 89074783) is 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid.

What is the SMILES notation for 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid?

The canonical SMILES for 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid is O=NC(=O)C(CCCc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CCC(O)CO)cc2)cc1)C(=O)O.

What is the InChIKey of 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid?

The InChIKey is UXKGCGFFDNWYJH-HLVMEEPNSA-N. The full InChI is InChI=1S/C34H37FN2O8/c35-25-13-11-23(12-14-25)30(40)19-18-28-31(37(33(28)42)26-15-6-22(7-16-26)8-17-27(39)20-38)24-9-4-21(5-10-24)2-1-3-29(34(43)44)32(41)36-45/h4-7,9-16,27-31,38-40H,1-3,8,17-20H2,(H,43,44)/t27?,28-,29?,30+,31-/m1/s1.

What are the key properties of 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid?

5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid has a molecular weight of 620.67 g/mol, XLogP of 4.65, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,3R)-1-[4-(3,4-dihydroxybutyl)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]-2-(oxocarbamoyl)pentanoic acid is sourced from PubChem (CID 89074783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).