(2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

C29H22F8N4O5 — CID 170587643

About (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

(2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170587643) has the molecular formula C29H22F8N4O5 and a molecular weight of 658.50 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
• PubChem CID: 170587643
• Molecular Formula: C29H22F8N4O5
• Molecular Weight: 658.50 g/mol
• Exact Mass: 658.15
• IUPAC Name: (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
• SMILES: Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N(CC(F)(F)F)CC(F)(F)F)cc4F)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C29H22F8N4O5/c1-39-9-8-23(42)41(27(39)46)22-7-3-5-17-15(4-2-6-18(17)22)10-21(26(44)45)38-25(43)24-19(30)11-16(12-20(24)31)40(13-28(32,33)34)14-29(35,36)37/h2-9,11-12,21H,10,13-14H2,1H3,(H,38,43)(H,44,45)/t21-/m0/s1
• InChIKey: VSOUGMOMRPTYQO-NRFANRHFSA-N
• XLogP: 4.32
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170587643) is (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N(CC(F)(F)F)CC(F)(F)F)cc4F)C(=O)O)cccc23)c1=O.

What is the InChIKey of (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?

The InChIKey is VSOUGMOMRPTYQO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H22F8N4O5/c1-39-9-8-23(42)41(27(39)46)22-7-3-5-17-15(4-2-6-18(17)22)10-21(26(44)45)38-25(43)24-19(30)11-16(12-20(24)31)40(13-28(32,33)34)14-29(35,36)37/h2-9,11-12,21H,10,13-14H2,1H3,(H,38,43)(H,44,45)/t21-/m0/s1.

What are the key properties of (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?

(2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 658.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[bis(2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).