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

C29H33F3N4O5 — CID 170587543

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

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587543) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 170587543
• Molecular Formula: C29H33F3N4O5
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24
• IUPAC Name: (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: CC(C)C1(C(=O)N[C@@H](Cc2cccc3c(-n4c(=O)ccn(C)c4=O)cccc23)C(=O)O)CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C29H33F3N4O5/c1-18(2)28(11-14-35(15-12-28)17-29(30,31)32)26(40)33-22(25(38)39)16-19-6-4-8-21-20(19)7-5-9-23(21)36-24(37)10-13-34(3)27(36)41/h4-10,13,18,22H,11-12,14-17H2,1-3H3,(H,33,40)(H,38,39)/t22-/m0/s1
• InChIKey: UJFYZRBBDXZYCQ-QFIPXVFZSA-N
• XLogP: 3.10
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	3.10
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-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587543) is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-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-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid is CC(C)C1(C(=O)N[C@@H](Cc2cccc3c(-n4c(=O)ccn(C)c4=O)cccc23)C(=O)O)CCN(CC(F)(F)F)CC1.

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

The InChIKey is UJFYZRBBDXZYCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-18(2)28(11-14-35(15-12-28)17-29(30,31)32)26(40)33-22(25(38)39)16-19-6-4-8-21-20(19)7-5-9-23(21)36-24(37)10-13-34(3)27(36)41/h4-10,13,18,22H,11-12,14-17H2,1-3H3,(H,33,40)(H,38,39)/t22-/m0/s1.

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

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 574.60 g/mol, XLogP of 3.10, 8 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-[[4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).