(3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid

C22H20BrN5O4S — CID 129220997

About (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid

(3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 129220997) has the molecular formula C22H20BrN5O4S and a molecular weight of 530.40 g/mol. Its IUPAC name is (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 129220997
• Molecular Formula: C22H20BrN5O4S
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.04
• IUPAC Name: (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc(Br)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)O)C3)sc3nccc1c23
• InChI: InChI=1S/C22H20BrN5O4S/c1-11-4-5-12(23)9-15(11)28-14-6-7-24-20-16(14)17(26-21(28)30)18(33-20)19(29)25-13-3-2-8-27(10-13)22(31)32/h4-7,9,13H,2-3,8,10H2,1H3,(H,25,29)(H,26,30)(H,31,32)/t13-/m1/s1
• InChIKey: VYBVDRQNZCWNIR-CYBMUJFWSA-N
• XLogP: 4.92
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 129220997) is (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid is Cc1ccc(Br)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)O)C3)sc3nccc1c23.

What is the InChIKey of (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is VYBVDRQNZCWNIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20BrN5O4S/c1-11-4-5-12(23)9-15(11)28-14-6-7-24-20-16(14)17(26-21(28)30)18(33-20)19(29)25-13-3-2-8-27(10-13)22(31)32/h4-7,9,13H,2-3,8,10H2,1H3,(H,25,29)(H,26,30)(H,31,32)/t13-/m1/s1.

What are the key properties of (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid?

(3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 530.40 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[7-(5-bromo-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 129220997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).