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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate

C33H42BrClN6O3 — CID 59884870

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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 59884870) has the molecular formula C33H42BrClN6O3 and a molecular weight of 686.10 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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 59884870
• Molecular Formula: C33H42BrClN6O3
• Molecular Weight: 686.10 g/mol
• Exact Mass: 684.22
• 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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)CC(CNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)OC(C)(C)C)c1cnc[nH]1
• InChI: InChI=1S/C33H42BrClN6O3/c1-20(2)12-23(27-17-36-19-39-27)15-38-31(42)28-18-40(10-11-41(28)32(43)44-33(3,4)5)30-26-9-8-25(35)14-21(26)6-7-22-13-24(34)16-37-29(22)30/h8-9,13-14,16-17,19-20,23,28,30H,6-7,10-12,15,18H2,1-5H3,(H,36,39)(H,38,42)/t23?,28-,30?/m1/s1
• InChIKey: YONNNWYAJURXOA-XFHWRMNXSA-N
• XLogP: 6.28
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.10
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate (CID 59884870) 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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate is CC(C)CC(CNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)OC(C)(C)C)c1cnc[nH]1.

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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is YONNNWYAJURXOA-XFHWRMNXSA-N. The full InChI is InChI=1S/C33H42BrClN6O3/c1-20(2)12-23(27-17-36-19-39-27)15-38-31(42)28-18-40(10-11-41(28)32(43)44-33(3,4)5)30-26-9-8-25(35)14-21(26)6-7-22-13-24(34)16-37-29(22)30/h8-9,13-14,16-17,19-20,23,28,30H,6-7,10-12,15,18H2,1-5H3,(H,36,39)(H,38,42)/t23?,28-,30?/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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 686.10 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1H-imidazol-5-yl)-4-methylpentyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).