tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C47H64BBrN6O6 — CID 145305403

About tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 145305403) has the molecular formula C47H64BBrN6O6 and a molecular weight of 899.78 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
• PubChem CID: 145305403
• Molecular Formula: C47H64BBrN6O6
• Molecular Weight: 899.78 g/mol
• Exact Mass: 898.42
• IUPAC Name: tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(B4OC(C)(C)C(C)(CCC5CC[C@H]6C[C@@H](c7nc8ccc(Br)cc8[nH]7)N(C(=O)OC(C)(C)C)[C@H]6C5)O4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C47H64BBrN6O6/c1-44(2,3)58-42(56)54-36-13-11-10-12-28(36)23-38(54)40-50-32-18-16-30(25-34(32)52-40)48-60-46(7,8)47(9,61-48)21-20-27-14-15-29-24-39(41-51-33-19-17-31(49)26-35(33)53-41)55(37(29)22-27)43(57)59-45(4,5)6/h16-19,25-29,36-39H,10-15,20-24H2,1-9H3,(H,50,52)(H,51,53)/t27?,28-,29-,36-,37-,38-,39-,47?/m0/s1
• InChIKey: CXCCODUFTVYIQN-WRZVGTOFSA-N
• XLogP: 10.67
• TPSA: 134.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.78
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?

The IUPAC name of tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 145305403) is tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(B4OC(C)(C)C(C)(CCC5CC[C@H]6C[C@@H](c7nc8ccc(Br)cc8[nH]7)N(C(=O)OC(C)(C)C)[C@H]6C5)O4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?

The InChIKey is CXCCODUFTVYIQN-WRZVGTOFSA-N. The full InChI is InChI=1S/C47H64BBrN6O6/c1-44(2,3)58-42(56)54-36-13-11-10-12-28(36)23-38(54)40-50-32-18-16-30(25-34(32)52-40)48-60-46(7,8)47(9,61-48)21-20-27-14-15-29-24-39(41-51-33-19-17-31(49)26-35(33)53-41)55(37(29)22-27)43(57)59-45(4,5)6/h16-19,25-29,36-39H,10-15,20-24H2,1-9H3,(H,50,52)(H,51,53)/t27?,28-,29-,36-,37-,38-,39-,47?/m0/s1.

What are the key properties of tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?

tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 899.78 g/mol, XLogP of 10.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3aS,7aS)-6-[2-[2-[2-[(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 145305403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).