tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

C37H39FN6O6S — CID 156905262

About tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (PubChem CID 156905262) has the molecular formula C37H39FN6O6S and a molecular weight of 714.82 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
• PubChem CID: 156905262
• Molecular Formula: C37H39FN6O6S
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.26
• IUPAC Name: tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)/C(F)=C\CN(C)C(=O)OC(C)(C)C)C3)sc3nccc1c23
• InChI: InChI=1S/C37H39FN6O6S/c1-22-20-25(49-24-11-7-6-8-12-24)13-14-27(22)44-28-15-17-39-33-29(28)30(41-35(44)47)31(51-33)32(45)40-23-10-9-18-43(21-23)34(46)26(38)16-19-42(5)36(48)50-37(2,3)4/h6-8,11-17,20,23H,9-10,18-19,21H2,1-5H3,(H,40,45)(H,41,47)/b26-16+/t23-/m1/s1
• InChIKey: HNUWKHVCZAUFBZ-VUEBRRCKSA-N
• XLogP: 7.52
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (CID 156905262) is tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)/C(F)=C\CN(C)C(=O)OC(C)(C)C)C3)sc3nccc1c23.

What is the InChIKey of tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

The InChIKey is HNUWKHVCZAUFBZ-VUEBRRCKSA-N. The full InChI is InChI=1S/C37H39FN6O6S/c1-22-20-25(49-24-11-7-6-8-12-24)13-14-27(22)44-28-15-17-39-33-29(28)30(41-35(44)47)31(51-33)32(45)40-23-10-9-18-43(21-23)34(46)26(38)16-19-42(5)36(48)50-37(2,3)4/h6-8,11-17,20,23H,9-10,18-19,21H2,1-5H3,(H,40,45)(H,41,47)/b26-16+/t23-/m1/s1.

What are the key properties of tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate has a molecular weight of 714.82 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-3-fluoro-4-[(3R)-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]piperidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 156905262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).