(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid

C36H46F2N4O4 — CID 175920223

About (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid (PubChem CID 175920223) has the molecular formula C36H46F2N4O4 and a molecular weight of 636.78 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid
• PubChem CID: 175920223
• Molecular Formula: C36H46F2N4O4
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.35
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid
• SMILES: CCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c1cc(-c2c(C)cccc2C)cc(C)c1F)n1nc(CCN2CC(CF)C2)cc(C)c1=O
• InChI: InChI=1S/C36H46F2N4O4/c1-7-21(2)13-31(42-36(46)25(6)15-28(40-42)11-12-41-19-26(18-37)20-41)35(45)39-30(17-32(43)44)29-16-27(14-24(5)34(29)38)33-22(3)9-8-10-23(33)4/h8-10,14-16,21,26,30-31H,7,11-13,17-20H2,1-6H3,(H,39,45)(H,43,44)/t21?,30-,31-/m0/s1
• InChIKey: CSUJJLDJPXCKTN-HITHSYDOSA-N
• XLogP: 6.04
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid (CID 175920223) is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid is CCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c1cc(-c2c(C)cccc2C)cc(C)c1F)n1nc(CCN2CC(CF)C2)cc(C)c1=O.

What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid?

The InChIKey is CSUJJLDJPXCKTN-HITHSYDOSA-N. The full InChI is InChI=1S/C36H46F2N4O4/c1-7-21(2)13-31(42-36(46)25(6)15-28(40-42)11-12-41-19-26(18-37)20-41)35(45)39-30(17-32(43)44)29-16-27(14-24(5)34(29)38)33-22(3)9-8-10-23(33)4/h8-10,14-16,21,26,30-31H,7,11-13,17-20H2,1-6H3,(H,39,45)(H,43,44)/t21?,30-,31-/m0/s1.

What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid?

(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid has a molecular weight of 636.78 g/mol, XLogP of 6.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylhexanoyl]amino]propanoic acid is sourced from PubChem (CID 175920223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).