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

C28H31F3N4O5 — CID 170397990

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

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid (PubChem CID 170397990) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid
• PubChem CID: 170397990
• Molecular Formula: C28H31F3N4O5
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.22
• IUPAC Name: (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid
• SMILES: Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)[C@@]4(C)CCCN(CC(F)(F)F)CC4)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C28H31F3N4O5/c1-27(11-5-13-34(15-12-27)17-28(29,30)31)25(39)32-21(24(37)38)16-18-6-3-8-20-19(18)7-4-9-22(20)35-23(36)10-14-33(2)26(35)40/h3-4,6-10,14,21H,5,11-13,15-17H2,1-2H3,(H,32,39)(H,37,38)/t21-,27-/m0/s1
• InChIKey: BNDBXAPSCNOXNA-IDISGSTGSA-N
• XLogP: 2.86
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid (CID 170397990) is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)[C@@]4(C)CCCN(CC(F)(F)F)CC4)C(=O)O)cccc23)c1=O.

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

The InChIKey is BNDBXAPSCNOXNA-IDISGSTGSA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-27(11-5-13-34(15-12-27)17-28(29,30)31)25(39)32-21(24(37)38)16-18-6-3-8-20-19(18)7-4-9-22(20)35-23(36)10-14-33(2)26(35)40/h3-4,6-10,14,21H,5,11-13,15-17H2,1-2H3,(H,32,39)(H,37,38)/t21-,27-/m0/s1.

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

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid has a molecular weight of 560.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[(4S)-4-methyl-1-(2,2,2-trifluoroethyl)azepane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).