N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide

C34H43FN2O8S — CID 16667063

About N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide

N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide (PubChem CID 16667063) has the molecular formula C34H43FN2O8S and a molecular weight of 658.79 g/mol. Its IUPAC name is N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
• PubChem CID: 16667063
• Molecular Formula: C34H43FN2O8S
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.27
• IUPAC Name: N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2O)cc1
• InChI: InChI=1S/C34H43FN2O8S/c1-46(44,45)36-19-3-2-4-23-5-12-27(13-6-23)37-32(28-14-7-24(20-31(28)41)17-18-34(43,21-38)22-39)29(33(37)42)15-16-30(40)25-8-10-26(35)11-9-25/h5-14,20,29-30,32,36,38-41,43H,2-4,15-19,21-22H2,1H3/t29-,30+,32-/m1/s1
• InChIKey: GYJPCQUSDUKZBK-PYPSMOBWSA-N
• XLogP: 3.27
• TPSA: 167.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?

The IUPAC name of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide (CID 16667063) is N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide.

What is the SMILES notation for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?

The canonical SMILES for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide is CS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2O)cc1.

What is the InChIKey of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?

The InChIKey is GYJPCQUSDUKZBK-PYPSMOBWSA-N. The full InChI is InChI=1S/C34H43FN2O8S/c1-46(44,45)36-19-3-2-4-23-5-12-27(13-6-23)37-32(28-14-7-24(20-31(28)41)17-18-34(43,21-38)22-39)29(33(37)42)15-16-30(40)25-8-10-26(35)11-9-25/h5-14,20,29-30,32,36,38-41,43H,2-4,15-19,21-22H2,1H3/t29-,30+,32-/m1/s1.

What are the key properties of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?

N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide has a molecular weight of 658.79 g/mol, XLogP of 3.27, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide is sourced from PubChem (CID 16667063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).