tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

C31H31N5O4S — CID 130475392

About tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 130475392) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 130475392
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C31H31N5O4S/c1-31(2,3)40-30(39)35-17-7-10-21(18-35)33-27(37)26-25-24-23(15-16-32-28(24)41-26)36(29(38)34-25)22-13-11-20(12-14-22)19-8-5-4-6-9-19/h4-6,8-9,11-16,21H,7,10,17-18H2,1-3H3,(H,33,37)(H,34,38)/t21-/m1/s1
• InChIKey: HHHUCBODTRSYFM-OAQYLSRUSA-N
• XLogP: 6.78
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (CID 130475392) is tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is HHHUCBODTRSYFM-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-31(2,3)40-30(39)35-17-7-10-21(18-35)33-27(37)26-25-24-23(15-16-32-28(24)41-26)36(29(38)34-25)22-13-11-20(12-14-22)19-8-5-4-6-9-19/h4-6,8-9,11-16,21H,7,10,17-18H2,1-3H3,(H,33,37)(H,34,38)/t21-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 569.69 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[6-oxo-7-(4-phenylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 130475392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).