(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid

C22H22BrN7O4 — CID 175072796

About (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid

(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 175072796) has the molecular formula C22H22BrN7O4 and a molecular weight of 528.37 g/mol. Its IUPAC name is (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 175072796
• Molecular Formula: C22H22BrN7O4
• Molecular Weight: 528.37 g/mol
• Exact Mass: 527.09
• IUPAC Name: (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
• SMILES: NC(=O)c1c(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)nc([C@@H]2CCCCN2C(=O)O)n1N
• InChI: InChI=1S/C22H22BrN7O4/c23-14-8-9-26-16(11-14)27-21(32)13-6-4-12(5-7-13)17-18(19(24)31)30(25)20(28-17)15-3-1-2-10-29(15)22(33)34/h4-9,11,15H,1-3,10,25H2,(H2,24,31)(H,33,34)(H,26,27,32)/t15-/m0/s1
• InChIKey: JQGJQULBAQPLOE-HNNXBMFYSA-N
• XLogP: 2.98
• TPSA: 169.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid (CID 175072796) is (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid is NC(=O)c1c(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)nc([C@@H]2CCCCN2C(=O)O)n1N.

What is the InChIKey of (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is JQGJQULBAQPLOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22BrN7O4/c23-14-8-9-26-16(11-14)27-21(32)13-6-4-12(5-7-13)17-18(19(24)31)30(25)20(28-17)15-3-1-2-10-29(15)22(33)34/h4-9,11,15H,1-3,10,25H2,(H2,24,31)(H,33,34)(H,26,27,32)/t15-/m0/s1.

What are the key properties of (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid?

(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 528.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175072796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).