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

C29H35N3O5 — CID 176789229

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

(3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 176789229) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-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)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• PubChem CID: 176789229
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• SMILES: COc1ncc(-c2c(C)cccc2C)cc1[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n1ccc(C)cc1=O
• InChI: InChI=1S/C29H35N3O5/c1-17(2)12-24(32-11-10-18(3)13-25(32)33)28(36)31-23(15-26(34)35)22-14-21(16-30-29(22)37-6)27-19(4)8-7-9-20(27)5/h7-11,13-14,16-17,23-24H,12,15H2,1-6H3,(H,31,36)(H,34,35)/t23-,24+/m1/s1
• InChIKey: PKWHQYXMFMDPCR-RPWUZVMVSA-N
• XLogP: 4.76
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-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)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 176789229) is (3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-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)-2-methoxy-3-pyridinyl]-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)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is COc1ncc(-c2c(C)cccc2C)cc1[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n1ccc(C)cc1=O.

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

The InChIKey is PKWHQYXMFMDPCR-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-17(2)12-24(32-11-10-18(3)13-25(32)33)28(36)31-23(15-26(34)35)22-14-21(16-30-29(22)37-6)27-19(4)8-7-9-20(27)5/h7-11,13-14,16-17,23-24H,12,15H2,1-6H3,(H,31,36)(H,34,35)/t23-,24+/m1/s1.

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

(3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).