(3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

C35H44F2N4O5 — CID 168984521

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

(3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (PubChem CID 168984521) has the molecular formula C35H44F2N4O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
• PubChem CID: 168984521
• Molecular Formula: C35H44F2N4O5
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
• SMILES: COc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3nc(CCN4CC(F)C4)cc(C)c3=O)c2)c(C)c1
• InChI: InChI=1S/C35H44F2N4O5/c1-19(2)10-30(41-35(45)23(6)12-26(39-41)8-9-40-17-25(36)18-40)34(44)38-29(16-31(42)43)28-15-24(11-22(5)33(28)37)32-20(3)13-27(46-7)14-21(32)4/h11-15,19,25,29-30H,8-10,16-18H2,1-7H3,(H,38,44)(H,42,43)/t29-,30-/m0/s1
• InChIKey: CMQSXGIRQAIQSF-KYJUHHDHSA-N
• XLogP: 5.41
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (CID 168984521) is (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is COc1cc(C)c(-c2cc(C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3nc(CCN4CC(F)C4)cc(C)c3=O)c2)c(C)c1.

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

The InChIKey is CMQSXGIRQAIQSF-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H44F2N4O5/c1-19(2)10-30(41-35(45)23(6)12-26(39-41)8-9-40-17-25(36)18-40)34(44)38-29(16-31(42)43)28-15-24(11-22(5)33(28)37)32-20(3)13-27(46-7)14-21(32)4/h11-15,19,25,29-30H,8-10,16-18H2,1-7H3,(H,38,44)(H,42,43)/t29-,30-/m0/s1.

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

(3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid has a molecular weight of 638.76 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is sourced from PubChem (CID 168984521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).