3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid

C29H26BrN5O4 — CID 166784761

About 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid

3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid (PubChem CID 166784761) has the molecular formula C29H26BrN5O4 and a molecular weight of 588.46 g/mol. Its IUPAC name is 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 166784761
• Molecular Formula: C29H26BrN5O4
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.12
• IUPAC Name: 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
• SMILES: CN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)c4ccc(CCC(=O)O)c(Br)c4)c3)nc2)cc1
• InChI: InChI=1S/C29H26BrN5O4/c1-35(2)29(39)20-6-3-18(4-7-20)22-9-11-26(32-15-22)33-23-14-24(17-31-16-23)34-28(38)21-8-5-19(25(30)13-21)10-12-27(36)37/h3-9,11,13-17H,10,12H2,1-2H3,(H,32,33)(H,34,38)(H,36,37)
• InChIKey: JCQGYSGURDFPQV-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid (CID 166784761) is 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid is CN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)c4ccc(CCC(=O)O)c(Br)c4)c3)nc2)cc1.

What is the InChIKey of 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is JCQGYSGURDFPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O4/c1-35(2)29(39)20-6-3-18(4-7-20)22-9-11-26(32-15-22)33-23-14-24(17-31-16-23)34-28(38)21-8-5-19(25(30)13-21)10-12-27(36)37/h3-9,11,13-17H,10,12H2,1-2H3,(H,32,33)(H,34,38)(H,36,37).

What are the key properties of 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid?

3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 588.46 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 166784761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).