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

C36H47N7O5Si — CID 89467225

IUPACtert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12
InChIInChI=1S/C36H47N7O5Si/c1-35(2,3)47-33(45)42-17-9-10-28(42)32(44)39-30-25-18-24(15-16-26(25)40-41-30)22-11-13-23(14-12-22)27-19-37-31(38-27)29-20-49(7,8)21-43(29)34(46)48-36(4,5)6/h11-16,18-19,28-29H,9-10,17,20-21H2,1-8H3,(H,37,38)(H2,39,40,41,44)/t28-,29-/m0/s1
InChIKeyLHDYPAIOLSIWGF-VMPREFPWSA-N
MW685.90 g/mol
LogP7.50
Rot. Bonds5

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

tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate (PubChem CID 89467225) has the molecular formula C36H47N7O5Si and a molecular weight of 685.90 g/mol. Its IUPAC name is tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
PubChem CID89467225
Molecular FormulaC36H47N7O5Si
Molecular Weight685.90 g/mol
Exact Mass685.34
IUPAC Nametert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12
InChIInChI=1S/C36H47N7O5Si/c1-35(2,3)47-33(45)42-17-9-10-28(42)32(44)39-30-25-18-24(15-16-26(25)40-41-30)22-11-13-23(14-12-22)27-19-37-31(38-27)29-20-49(7,8)21-43(29)34(46)48-36(4,5)6/h11-16,18-19,28-29H,9-10,17,20-21H2,1-8H3,(H,37,38)(H2,39,40,41,44)/t28-,29-/m0/s1
InChIKeyLHDYPAIOLSIWGF-VMPREFPWSA-N
XLogP7.50
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-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-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate (CID 89467225) is tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-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-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-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-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]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-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?
The InChIKey is LHDYPAIOLSIWGF-VMPREFPWSA-N. The full InChI is InChI=1S/C36H47N7O5Si/c1-35(2,3)47-33(45)42-17-9-10-28(42)32(44)39-30-25-18-24(15-16-26(25)40-41-30)22-11-13-23(14-12-22)27-19-37-31(38-27)29-20-49(7,8)21-43(29)34(46)48-36(4,5)6/h11-16,18-19,28-29H,9-10,17,20-21H2,1-8H3,(H,37,38)(H2,39,40,41,44)/t28-,29-/m0/s1.
What are the key properties of tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?
tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate has a molecular weight of 685.90 g/mol, XLogP of 7.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 89467225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).