(3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid

C28H38N2O4S — CID 176788757

About (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid

(3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid (PubChem CID 176788757) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
• PubChem CID: 176788757
• Molecular Formula: C28H38N2O4S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.26
• IUPAC Name: (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CC(C)(C)CCC2=O)cs1
• InChI: InChI=1S/C28H38N2O4S/c1-17(2)12-22(30-16-28(5,6)11-10-24(30)31)27(34)29-21(14-25(32)33)20-13-23(35-15-20)26-18(3)8-7-9-19(26)4/h7-9,13,15,17,21-22H,10-12,14,16H2,1-6H3,(H,29,34)(H,32,33)/t21-,22+/m1/s1
• InChIKey: DYMIAEQUXXYPMO-YADHBBJMSA-N
• XLogP: 5.73
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid (CID 176788757) is (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid is Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CC(C)(C)CCC2=O)cs1.

What is the InChIKey of (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid?

The InChIKey is DYMIAEQUXXYPMO-YADHBBJMSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-17(2)12-22(30-16-28(5,6)11-10-24(30)31)27(34)29-21(14-25(32)33)20-13-23(35-15-20)26-18(3)8-7-9-19(26)4/h7-9,13,15,17,21-22H,10-12,14,16H2,1-6H3,(H,29,34)(H,32,33)/t21-,22+/m1/s1.

What are the key properties of (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid?

(3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid has a molecular weight of 498.69 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid is sourced from PubChem (CID 176788757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).