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

C27H32N2O4S — CID 176789709

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

(3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 176789709) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• PubChem CID: 176789709
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• SMILES: Cc1ccn([C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)c2csc(-c3c(C)cccc3C)c2)c(=O)c1
• InChI: InChI=1S/C27H32N2O4S/c1-16(2)11-22(29-10-9-17(3)12-24(29)30)27(33)28-21(14-25(31)32)20-13-23(34-15-20)26-18(4)7-6-8-19(26)5/h6-10,12-13,15-16,21-22H,11,14H2,1-5H3,(H,28,33)(H,31,32)/t21-,22+/m1/s1
• InChIKey: FNVZNCFRUOOBOQ-YADHBBJMSA-N
• XLogP: 5.42
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 176789709) is (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccn([C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)c2csc(-c3c(C)cccc3C)c2)c(=O)c1.

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

The InChIKey is FNVZNCFRUOOBOQ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-16(2)11-22(29-10-9-17(3)12-24(29)30)27(33)28-21(14-25(31)32)20-13-23(34-15-20)26-18(4)7-6-8-19(26)5/h6-10,12-13,15-16,21-22H,11,14H2,1-5H3,(H,28,33)(H,31,32)/t21-,22+/m1/s1.

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

(3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 480.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).