2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

C27H31N3O4 — CID 126586233

About 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (PubChem CID 126586233) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 126586233
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1c(C(=O)N(C)C)cc(-c2ccc(NCc3cccc(C)c3)nc2)cc1C(C)(C)C(=O)O
• InChI: InChI=1S/C27H31N3O4/c1-17-8-7-9-18(12-17)15-28-23-11-10-19(16-29-23)20-13-21(25(31)30(4)5)24(34-6)22(14-20)27(2,3)26(32)33/h7-14,16H,15H2,1-6H3,(H,28,29)(H,32,33)
• InChIKey: VZCFYNVARCDFDF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (CID 126586233) is 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is COc1c(C(=O)N(C)C)cc(-c2ccc(NCc3cccc(C)c3)nc2)cc1C(C)(C)C(=O)O.

What is the InChIKey of 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The InChIKey is VZCFYNVARCDFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-8-7-9-18(12-17)15-28-23-11-10-19(16-29-23)20-13-21(25(31)30(4)5)24(34-6)22(14-20)27(2,3)26(32)33/h7-14,16H,15H2,1-6H3,(H,28,29)(H,32,33).

What are the key properties of 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 126586233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).