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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate

C32H38BrClN6O4S — CID 59042581

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-[2-(imidazol-1-ylmethyl)-1-oxo-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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59042581) has the molecular formula C32H38BrClN6O4S and a molecular weight of 718.12 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-[2-(imidazol-1-ylmethyl)-1-oxo-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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 59042581
• Molecular Formula: C32H38BrClN6O4S
• Molecular Weight: 718.12 g/mol
• Exact Mass: 716.15
• 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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCS(=O)C(Cn2ccnc2)C1
• InChI: InChI=1S/C32H38BrClN6O4S/c1-32(2,3)44-31(42)40-11-10-38(19-27(40)30(41)39-12-13-45(43)25(18-39)17-37-9-8-35-20-37)29-26-7-6-24(34)15-21(26)4-5-22-14-23(33)16-36-28(22)29/h6-9,14-16,20,25,27,29H,4-5,10-13,17-19H2,1-3H3/t25?,27-,29?,45?/m1/s1
• InChIKey: OMTIWMRIVYLMCL-IVTQHIKXSA-N
• XLogP: 4.46
• TPSA: 100.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.12
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-(imidazol-1-ylmethyl)-1-oxo-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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate (CID 59042581) 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-[2-(imidazol-1-ylmethyl)-1-oxo-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-[2-(imidazol-1-ylmethyl)-1-oxo-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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCS(=O)C(Cn2ccnc2)C1.

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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is OMTIWMRIVYLMCL-IVTQHIKXSA-N. The full InChI is InChI=1S/C32H38BrClN6O4S/c1-32(2,3)44-31(42)40-11-10-38(19-27(40)30(41)39-12-13-45(43)25(18-39)17-37-9-8-35-20-37)29-26-7-6-24(34)15-21(26)4-5-22-14-23(33)16-36-28(22)29/h6-9,14-16,20,25,27,29H,4-5,10-13,17-19H2,1-3H3/t25?,27-,29?,45?/m1/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-[2-(imidazol-1-ylmethyl)-1-oxo-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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 718.12 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-[2-(imidazol-1-ylmethyl)-1-oxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59042581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).