N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide

C44H60FN3O9 — CID 71228893

About N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide

N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide (PubChem CID 71228893) has the molecular formula C44H60FN3O9 and a molecular weight of 793.97 g/mol. Its IUPAC name is N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide
• PubChem CID: 71228893
• Molecular Formula: C44H60FN3O9
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.43
• IUPAC Name: N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide
• SMILES: COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)CCCCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)cc2)cc1
• InChI: InChI=1S/C44H60FN3O9/c1-57-35-22-16-32(17-23-35)42-36(24-25-37(50)31-14-18-33(45)19-15-31)44(56)48(42)34-20-12-30(13-21-34)28-46-40(53)10-8-6-4-2-3-5-7-9-11-41(54)47-29-39(52)43(55)38(51)26-27-49/h12-23,36-39,42-43,49-52,55H,2-11,24-29H2,1H3,(H,46,53)(H,47,54)/t36-,37+,38-,39+,42-,43+/m1/s1
• InChIKey: ZAVKLXBPUSHAFO-VPISVCLZSA-N
• XLogP: 5.15
• TPSA: 188.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide?

The IUPAC name of N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide (CID 71228893) is N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide.

What is the SMILES notation for N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide?

The canonical SMILES for N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)CCCCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)cc2)cc1.

What is the InChIKey of N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide?

The InChIKey is ZAVKLXBPUSHAFO-VPISVCLZSA-N. The full InChI is InChI=1S/C44H60FN3O9/c1-57-35-22-16-32(17-23-35)42-36(24-25-37(50)31-14-18-33(45)19-15-31)44(56)48(42)34-20-12-30(13-21-34)28-46-40(53)10-8-6-4-2-3-5-7-9-11-41(54)47-29-39(52)43(55)38(51)26-27-49/h12-23,36-39,42-43,49-52,55H,2-11,24-29H2,1H3,(H,46,53)(H,47,54)/t36-,37+,38-,39+,42-,43+/m1/s1.

What are the key properties of N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide?

N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide has a molecular weight of 793.97 g/mol, XLogP of 5.15, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide is sourced from PubChem (CID 71228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).