tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate

C33H35N5O6S — CID 140812228

About tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate

tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate (PubChem CID 140812228) has the molecular formula C33H35N5O6S and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate
• PubChem CID: 140812228
• Molecular Formula: C33H35N5O6S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.23
• IUPAC Name: tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate
• SMILES: CO[C@@H]1C[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H35N5O6S/c1-19-15-22(43-21-9-7-6-8-10-21)11-12-24(19)38-25-13-14-34-30-26(25)27(36-31(38)40)28(45-30)29(39)35-20-16-23(42-5)18-37(17-20)32(41)44-33(2,3)4/h6-15,20,23H,16-18H2,1-5H3,(H,35,39)(H,36,40)/t20-,23-/m1/s1
• InChIKey: ISBQQYYCFXNNAE-NFBKMPQASA-N
• XLogP: 6.83
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate?

The IUPAC name of tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate (CID 140812228) is tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate.

What is the SMILES notation for tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate?

The canonical SMILES for tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate is CO[C@@H]1C[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate?

The InChIKey is ISBQQYYCFXNNAE-NFBKMPQASA-N. The full InChI is InChI=1S/C33H35N5O6S/c1-19-15-22(43-21-9-7-6-8-10-21)11-12-24(19)38-25-13-14-34-30-26(25)27(36-31(38)40)28(45-30)29(39)35-20-16-23(42-5)18-37(17-20)32(41)44-33(2,3)4/h6-15,20,23H,16-18H2,1-5H3,(H,35,39)(H,36,40)/t20-,23-/m1/s1.

What are the key properties of tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate?

tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5R)-3-methoxy-5-[[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-carboxylate is sourced from PubChem (CID 140812228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).