(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C33H34FN3O6 — CID 155379569

About (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155379569) has the molecular formula C33H34FN3O6 and a molecular weight of 587.65 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155379569
• Molecular Formula: C33H34FN3O6
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.24
• IUPAC Name: (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CN[C@@](C)(CO)C(=O)O
• InChI: InChI=1S/C33H34FN3O6/c1-19-22(21-15-27(34)26(29(16-21)43-5)17-35-33(3,18-38)32(41)42)9-6-10-23(19)24-11-7-13-28(20(24)2)36-30(39)25-12-8-14-37(4)31(25)40/h6-16,35,38H,17-18H2,1-5H3,(H,36,39)(H,41,42)/t33-/m0/s1
• InChIKey: AAOINOPCIXKPJV-XIFFEERXSA-N
• XLogP: 4.66
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 155379569) is (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CN[C@@](C)(CO)C(=O)O.

What is the InChIKey of (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is AAOINOPCIXKPJV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H34FN3O6/c1-19-22(21-15-27(34)26(29(16-21)43-5)17-35-33(3,18-38)32(41)42)9-6-10-23(19)24-11-7-13-28(20(24)2)36-30(39)25-12-8-14-37(4)31(25)40/h6-16,35,38H,17-18H2,1-5H3,(H,36,39)(H,41,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 587.65 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155379569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).