tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate

C33H40BrClN6O5S — CID 10123131

About tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate

tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate (PubChem CID 10123131) has the molecular formula C33H40BrClN6O5S and a molecular weight of 748.14 g/mol. Its IUPAC name is tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 10123131
• Molecular Formula: C33H40BrClN6O5S
• Molecular Weight: 748.14 g/mol
• Exact Mass: 746.17
• IUPAC Name: tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1cncn1C[C@@H]1CN(C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)(C)C)CCS1(=O)=O
• InChI: InChI=1S/C33H40BrClN6O5S/c1-21-15-36-20-40(21)18-26-17-39(11-12-47(26,44)45)31(42)28-19-38(9-10-41(28)32(43)46-33(2,3)4)30-27-8-7-25(35)14-22(27)5-6-23-13-24(34)16-37-29(23)30/h7-8,13-16,20,26,28,30H,5-6,9-12,17-19H2,1-4H3/t26-,28+,30?/m0/s1
• InChIKey: LEDWJNBCZANHFR-VOBZMJECSA-N
• XLogP: 4.44
• TPSA: 117.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.14
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate (CID 10123131) is tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate is Cc1cncn1C[C@@H]1CN(C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)(C)C)CCS1(=O)=O.

What is the InChIKey of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is LEDWJNBCZANHFR-VOBZMJECSA-N. The full InChI is InChI=1S/C33H40BrClN6O5S/c1-21-15-36-20-40(21)18-26-17-39(11-12-47(26,44)45)31(42)28-19-38(9-10-41(28)32(43)46-33(2,3)4)30-27-8-7-25(35)14-22(27)5-6-23-13-24(34)16-37-29(23)30/h7-8,13-16,20,26,28,30H,5-6,9-12,17-19H2,1-4H3/t26-,28+,30?/m0/s1.

What are the key properties of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 748.14 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(2R)-2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 10123131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).