(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid

C30H27F3N4O5 — CID 170587433

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587433) has the molecular formula C30H27F3N4O5 and a molecular weight of 580.56 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587433
• Molecular Formula: C30H27F3N4O5
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.19
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid
• SMILES: Cn1cc(CCN2CC(F)C2)c(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C30H27F3N4O5/c1-35-14-18(11-12-36-15-19(31)16-36)28(39)37(30(35)42)25-10-3-6-20-17(5-2-7-21(20)25)13-24(29(40)41)34-27(38)26-22(32)8-4-9-23(26)33/h2-10,14,19,24H,11-13,15-16H2,1H3,(H,34,38)(H,40,41)/t24-/m0/s1
• InChIKey: OYXHWCAAKRMMEC-DEOSSOPVSA-N
• XLogP: 2.59
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid (CID 170587433) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid is Cn1cc(CCN2CC(F)C2)c(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O.

What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?

The InChIKey is OYXHWCAAKRMMEC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27F3N4O5/c1-35-14-18(11-12-36-15-19(31)16-36)28(39)37(30(35)42)25-10-3-6-20-17(5-2-7-21(20)25)13-24(29(40)41)34-27(38)26-22(32)8-4-9-23(26)33/h2-10,14,19,24H,11-13,15-16H2,1H3,(H,34,38)(H,40,41)/t24-/m0/s1.

What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid?

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 580.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2,6-dioxopyrimidin-1-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).