3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid

C32H37Cl2N3O5 — CID 11262030

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid (PubChem CID 11262030) has the molecular formula C32H37Cl2N3O5 and a molecular weight of 614.57 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid
• PubChem CID: 11262030
• Molecular Formula: C32H37Cl2N3O5
• Molecular Weight: 614.57 g/mol
• Exact Mass: 613.21
• IUPAC Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid
• SMILES: CCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
• InChI: InChI=1S/C32H37Cl2N3O5/c1-7-42-27-13-10-21(15-26(27)37(18-19(2)3)31(41)32(4,5)6)23(30(39)40)14-20-8-11-22(12-9-20)36-29(38)28-24(33)16-35-17-25(28)34/h8-13,15-17,19,23H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)
• InChIKey: MTTOAAIJCSWQGQ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid?

The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid (CID 11262030) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid?

The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid is CCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C.

What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid?

The InChIKey is MTTOAAIJCSWQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O5/c1-7-42-27-13-10-21(15-26(27)37(18-19(2)3)31(41)32(4,5)6)23(30(39)40)14-20-8-11-22(12-9-20)36-29(38)28-24(33)16-35-17-25(28)34/h8-13,15-17,19,23H,7,14,18H2,1-6H3,(H,36,38)(H,39,40).

What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid?

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid has a molecular weight of 614.57 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 11262030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).