(2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

C27H28F2N4O6 — CID 170397281

About (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

(2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170397281) has the molecular formula C27H28F2N4O6 and a molecular weight of 542.54 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
• PubChem CID: 170397281
• Molecular Formula: C27H28F2N4O6
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.20
• IUPAC Name: (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]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)C4(C)CCN(C(=O)C(F)F)CC4)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C27H28F2N4O6/c1-27(10-13-32(14-11-27)23(35)22(28)29)25(38)30-19(24(36)37)15-16-5-3-7-18-17(16)6-4-8-20(18)33-21(34)9-12-31(2)26(33)39/h3-9,12,19,22H,10-11,13-15H2,1-2H3,(H,30,38)(H,36,37)/t19-/m0/s1
• InChIKey: NUFPLSBZDTXMRD-IBGZPJMESA-N
• XLogP: 1.70
• TPSA: 130.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170397281) is (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]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)C4(C)CCN(C(=O)C(F)F)CC4)C(=O)O)cccc23)c1=O.

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

The InChIKey is NUFPLSBZDTXMRD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F2N4O6/c1-27(10-13-32(14-11-27)23(35)22(28)29)25(38)30-19(24(36)37)15-16-5-3-7-18-17(16)6-4-8-20(18)33-21(34)9-12-31(2)26(33)39/h3-9,12,19,22H,10-11,13-15H2,1-2H3,(H,30,38)(H,36,37)/t19-/m0/s1.

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

(2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 542.54 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170397281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).