tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate

C41H55N7O7Si — CID 89467227

About tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate

tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate (PubChem CID 89467227) has the molecular formula C41H55N7O7Si and a molecular weight of 786.02 g/mol. Its IUPAC name is tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• PubChem CID: 89467227
• Molecular Formula: C41H55N7O7Si
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.39
• IUPAC Name: tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12
• InChI: InChI=1S/C41H55N7O7Si/c1-39(2,3)53-36(50)46-20-12-13-31(46)35(49)44-33-28-21-27(18-19-30(28)48(45-33)38(52)55-41(7,8)9)25-14-16-26(17-15-25)29-22-42-34(43-29)32-23-56(10,11)24-47(32)37(51)54-40(4,5)6/h14-19,21-22,31-32H,12-13,20,23-24H2,1-11H3,(H,42,43)(H,44,45,49)/t31-,32-/m0/s1
• InChIKey: PNMPDMBLLDJPHI-ACHIHNKUSA-N
• XLogP: 8.75
• TPSA: 160.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate (CID 89467227) is tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The canonical SMILES for tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.

What is the InChIKey of tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The InChIKey is PNMPDMBLLDJPHI-ACHIHNKUSA-N. The full InChI is InChI=1S/C41H55N7O7Si/c1-39(2,3)53-36(50)46-20-12-13-31(46)35(49)44-33-28-21-27(18-19-30(28)48(45-33)38(52)55-41(7,8)9)25-14-16-26(17-15-25)29-22-42-34(43-29)32-23-56(10,11)24-47(32)37(51)54-40(4,5)6/h14-19,21-22,31-32H,12-13,20,23-24H2,1-11H3,(H,42,43)(H,44,45,49)/t31-,32-/m0/s1.

What are the key properties of tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate has a molecular weight of 786.02 g/mol, XLogP of 8.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 89467227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).