N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide

C44H60FN3O10 — CID 163675750

About N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide

N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide (PubChem CID 163675750) has the molecular formula C44H60FN3O10 and a molecular weight of 809.97 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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide
• PubChem CID: 163675750
• Molecular Formula: C44H60FN3O10
• Molecular Weight: 809.97 g/mol
• Exact Mass: 809.43
• IUPAC Name: N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide
• SMILES: COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)CCCCCCCCCCC(=O)NCC(O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
• InChI: InChI=1S/C44H60FN3O10/c1-58-34-22-16-31(17-23-34)41-35(24-25-36(50)30-14-18-32(45)19-15-30)44(57)48(41)33-20-12-29(13-21-33)26-46-39(53)10-8-6-4-2-3-5-7-9-11-40(54)47-27-37(51)42(55)43(56)38(52)28-49/h12-23,35-38,41-43,49-52,55-56H,2-11,24-28H2,1H3,(H,46,53)(H,47,54)/t35-,36+,37?,38-,41-,42-,43-/m1/s1
• InChIKey: JGNXLPQJHVVQHB-GZDPRAFRSA-N
• XLogP: 4.12
• TPSA: 209.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.97
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide (CID 163675750) is N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)CCCCCCCCCCC(=O)NCC(O)[C@@H](O)[C@H](O)[C@H](O)CO)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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide?

The InChIKey is JGNXLPQJHVVQHB-GZDPRAFRSA-N. The full InChI is InChI=1S/C44H60FN3O10/c1-58-34-22-16-31(17-23-34)41-35(24-25-36(50)30-14-18-32(45)19-15-30)44(57)48(41)33-20-12-29(13-21-33)26-46-39(53)10-8-6-4-2-3-5-7-9-11-40(54)47-27-37(51)42(55)43(56)38(52)28-49/h12-23,35-38,41-43,49-52,55-56H,2-11,24-28H2,1H3,(H,46,53)(H,47,54)/t35-,36+,37?,38-,41-,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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide?

N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide has a molecular weight of 809.97 g/mol, XLogP of 4.12, 26 rotatable bonds, 8 hydrogen bond donors, and 10 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'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide is sourced from PubChem (CID 163675750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).