(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid

C31H33N3O4S — CID 176789431

About (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 176789431) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid
• PubChem CID: 176789431
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(-c3ccccn3)ccc2=O)cs1
• InChI: InChI=1S/C31H33N3O4S/c1-19(2)14-26(34-17-22(11-12-28(34)35)24-10-5-6-13-32-24)31(38)33-25(16-29(36)37)23-15-27(39-18-23)30-20(3)8-7-9-21(30)4/h5-13,15,17-19,25-26H,14,16H2,1-4H3,(H,33,38)(H,36,37)/t25-,26-/m0/s1
• InChIKey: CFANCWILTZIXOA-UIOOFZCWSA-N
• XLogP: 6.18
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 176789431) is (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(-c3ccccn3)ccc2=O)cs1.

What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid?

The InChIKey is CFANCWILTZIXOA-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-19(2)14-26(34-17-22(11-12-28(34)35)24-10-5-6-13-32-24)31(38)33-25(16-29(36)37)23-15-27(39-18-23)30-20(3)8-7-9-21(30)4/h5-13,15,17-19,25-26H,14,16H2,1-4H3,(H,33,38)(H,36,37)/t25-,26-/m0/s1.

What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid?

(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 543.69 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).