3-[[7-(3-benzylphenyl)-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

C28H25N5O4S — CID 129220548

About 3-[[7-(3-benzylphenyl)-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

3-[[7-(3-benzylphenyl)-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 129220548) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-[[7-(3-benzylphenyl)-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: 3-[[7-(3-benzylphenyl)-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: 129220548
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: 3-[[7-(3-benzylphenyl)-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: O=C(NC1CCCN(C(=O)O)C1)c1sc2nccc3c2c1NC(=O)N3c1cccc(Cc2ccccc2)c1
• InChI: InChI=1S/C28H25N5O4S/c34-25(30-19-9-5-13-32(16-19)28(36)37)24-23-22-21(11-12-29-26(22)38-24)33(27(35)31-23)20-10-4-8-18(15-20)14-17-6-2-1-3-7-17/h1-4,6-8,10-12,15,19H,5,9,13-14,16H2,(H,30,34)(H,31,35)(H,36,37)
• InChIKey: JTWJJGIMZKNDIH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-benzylphenyl)-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 3-[[7-(3-benzylphenyl)-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 129220548) is 3-[[7-(3-benzylphenyl)-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 3-[[7-(3-benzylphenyl)-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 3-[[7-(3-benzylphenyl)-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 O=C(NC1CCCN(C(=O)O)C1)c1sc2nccc3c2c1NC(=O)N3c1cccc(Cc2ccccc2)c1.

What is the InChIKey of 3-[[7-(3-benzylphenyl)-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 JTWJJGIMZKNDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c34-25(30-19-9-5-13-32(16-19)28(36)37)24-23-22-21(11-12-29-26(22)38-24)33(27(35)31-23)20-10-4-8-18(15-20)14-17-6-2-1-3-7-17/h1-4,6-8,10-12,15,19H,5,9,13-14,16H2,(H,30,34)(H,31,35)(H,36,37).

What are the key properties of 3-[[7-(3-benzylphenyl)-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?

3-[[7-(3-benzylphenyl)-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 527.61 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(3-benzylphenyl)-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 129220548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).