3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol

C46H58ClN3O11 — CID 144648071

About 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol

3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol (PubChem CID 144648071) has the molecular formula C46H58ClN3O11 and a molecular weight of 864.43 g/mol. Its IUPAC name is 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol.

Molecular Properties

• Compound Name: 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol
• PubChem CID: 144648071
• Molecular Formula: C46H58ClN3O11
• Molecular Weight: 864.43 g/mol
• Exact Mass: 863.38
• IUPAC Name: 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol
• SMILES: CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CNC(=O)CCC1(C)O[C@H]1CC1C[C@](O)(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.CO
• InChI: InChI=1S/C26H35ClN2O6.C19H19NO4.CH4O/c1-17(13-18-8-9-20(27)21(14-18)33-4)7-5-6-11-26(32)16-19(34-24(31)29-26)15-22-25(2,35-22)12-10-23(30)28-3;1-12(18(21)22)20(2)19(23)24-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2/h5-9,14,19,22,32H,10-13,15-16H2,1-4H3,(H,28,30)(H,29,31);3-10,12,17H,11H2,1-2H3,(H,21,22);2H,1H3/b6-5+,17-7+;;/t19?,22-,25?,26+;;/m0../s1
• InChIKey: YAACYSCBNFOTQQ-LEHHYEONSA-N
• XLogP: 6.99
• TPSA: 196.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.43
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol?

The IUPAC name of 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol (CID 144648071) is 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol.

What is the SMILES notation for 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol?

The canonical SMILES for 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol is CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CNC(=O)CCC1(C)O[C@H]1CC1C[C@](O)(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.CO.

What is the InChIKey of 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol?

The InChIKey is YAACYSCBNFOTQQ-LEHHYEONSA-N. The full InChI is InChI=1S/C26H35ClN2O6.C19H19NO4.CH4O/c1-17(13-18-8-9-20(27)21(14-18)33-4)7-5-6-11-26(32)16-19(34-24(31)29-26)15-22-25(2,35-22)12-10-23(30)28-3;1-12(18(21)22)20(2)19(23)24-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2/h5-9,14,19,22,32H,10-13,15-16H2,1-4H3,(H,28,30)(H,29,31);3-10,12,17H,11H2,1-2H3,(H,21,22);2H,1H3/b6-5+,17-7+;;/t19?,22-,25?,26+;;/m0../s1.

What are the key properties of 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol?

3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol has a molecular weight of 864.43 g/mol, XLogP of 6.99, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[[(4R)-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]methyl]-2-methyloxiran-2-yl]-N-methylpropanamide;2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid;methanol is sourced from PubChem (CID 144648071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).