tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate

C36H38N6O6S — CID 130475492

About tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate

tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate (PubChem CID 130475492) has the molecular formula C36H38N6O6S and a molecular weight of 682.80 g/mol. Its IUPAC name is tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate
• PubChem CID: 130475492
• Molecular Formula: C36H38N6O6S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.26
• IUPAC Name: tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)C4CCN4C(=O)OC(C)(C)C)C3)sc3nccc1c23
• InChI: InChI=1S/C36H38N6O6S/c1-21-19-24(47-23-10-6-5-7-11-23)12-13-25(21)42-26-14-16-37-32-28(26)29(39-34(42)45)30(49-32)31(43)38-22-9-8-17-40(20-22)33(44)27-15-18-41(27)35(46)48-36(2,3)4/h5-7,10-14,16,19,22,27H,8-9,15,17-18,20H2,1-4H3,(H,38,43)(H,39,45)
• InChIKey: LKTWEKGYPCNDNC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate (CID 130475492) is tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)C4CCN4C(=O)OC(C)(C)C)C3)sc3nccc1c23.

What is the InChIKey of tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate?

The InChIKey is LKTWEKGYPCNDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O6S/c1-21-19-24(47-23-10-6-5-7-11-23)12-13-25(21)42-26-14-16-37-32-28(26)29(39-34(42)45)30(49-32)31(43)38-22-9-8-17-40(20-22)33(44)27-15-18-41(27)35(46)48-36(2,3)4/h5-7,10-14,16,19,22,27H,8-9,15,17-18,20H2,1-4H3,(H,38,43)(H,39,45).

What are the key properties of tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate?

tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate has a molecular weight of 682.80 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[7-(2-methyl-4-phenoxyphenyl)-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-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 130475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).