1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid

C28H29BrN4O4 — CID 118678956

About 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118678956) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 118678956
• Molecular Formula: C28H29BrN4O4
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.14
• IUPAC Name: 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CC(C(=O)O)C2)cc1
• InChI: InChI=1S/C28H29BrN4O4/c1-28(2,3)21-10-8-19(9-11-21)25(34)32-23(26(35)33-15-20(16-33)27(36)37)12-17-4-6-18(7-5-17)24-30-13-22(29)14-31-24/h4-11,13-14,20,23H,12,15-16H2,1-3H3,(H,32,34)(H,36,37)/t23-/m0/s1
• InChIKey: OQMLZJGZAJAHLO-QHCPKHFHSA-N
• XLogP: 4.09
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 118678956) is 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CC(C(=O)O)C2)cc1.

What is the InChIKey of 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is OQMLZJGZAJAHLO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-28(2,3)21-10-8-19(9-11-21)25(34)32-23(26(35)33-15-20(16-33)27(36)37)12-17-4-6-18(7-5-17)24-30-13-22(29)14-31-24/h4-11,13-14,20,23H,12,15-16H2,1-3H3,(H,32,34)(H,36,37)/t23-/m0/s1.

What are the key properties of 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 565.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118678956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).