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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate

C34H44BrClN6O3 — CID 142002669

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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate (PubChem CID 142002669) has the molecular formula C34H44BrClN6O3 and a molecular weight of 700.12 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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate
• PubChem CID: 142002669
• Molecular Formula: C34H44BrClN6O3
• Molecular Weight: 700.12 g/mol
• Exact Mass: 698.23
• 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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)CC(CNC1OC1[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)OC(C)(C)C)c1cnc[nH]1
• InChI: InChI=1S/C34H44BrClN6O3/c1-20(2)12-23(27-17-37-19-40-27)15-39-32-31(44-32)28-18-41(10-11-42(28)33(43)45-34(3,4)5)30-26-9-8-25(36)14-21(26)6-7-22-13-24(35)16-38-29(22)30/h8-9,13-14,16-17,19-20,23,28,30-32,39H,6-7,10-12,15,18H2,1-5H3,(H,37,40)/t23?,28-,30?,31?,32?/m1/s1
• InChIKey: JYEYMICBRHAZRQ-GWUJTONISA-N
• XLogP: 6.47
• TPSA: 98.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.12
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate (CID 142002669) 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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate is CC(C)CC(CNC1OC1[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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate?

The InChIKey is JYEYMICBRHAZRQ-GWUJTONISA-N. The full InChI is InChI=1S/C34H44BrClN6O3/c1-20(2)12-23(27-17-37-19-40-27)15-39-32-31(44-32)28-18-41(10-11-42(28)33(43)45-34(3,4)5)30-26-9-8-25(36)14-21(26)6-7-22-13-24(35)16-38-29(22)30/h8-9,13-14,16-17,19-20,23,28,30-32,39H,6-7,10-12,15,18H2,1-5H3,(H,37,40)/t23?,28-,30?,31?,32?/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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate has a molecular weight of 700.12 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-[[2-(1H-imidazol-5-yl)-4-methylpentyl]amino]oxiran-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142002669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).